ChemDB: Chemical Search
Download
Chemical ID: 5980079
Chemical ID:
5980079
Name [?]:
N-(2-dimethylaminoethyl)-8-methyl-9-phenyl-5-propyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxamide
SMILES [?]:
CCCc1c(cnc2n1nc(c2c3ccccc3)C)C(=O)NCCN(C)C
InChi [?]:
InChI=1/C21H27N5O/c1-5-9-18-17(21(27)22-12-13-25(3)4)14-23-20-19(15(2)24-26(18)20)16-10-7-6-8-11-16/h6-8,10-11,14H,5,9,12-13H2,1-4H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,19,26,27,2,16,15,17,3,14,18,23,24,6,11,13,5,4,12,8,20,22,7,10,25,9,21/E:(3,4)(7,8)(10,11)/rA:27nCCCCCCNCNNCCCCCCCCCCONCCNCC/rB:s1;s2;s3;d4;s5;d6;s7;s4s8;s9;d10;d8s11;s12;s13;d14;s15;d16;d13s17;s11;s5;d20;s20;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N5O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1857 |
Area: | 609.329 |
Solvation: | -3.04749 |
Coulombic: | -37.8781 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 365.472 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.55 |
LogP (Chemaxon): | 2.53 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|