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Chemical ID: 5928873
Chemical ID:
5928873
Name [?]:
5-methyl-8-(2-pyridyl)-N-(1,1,3,3-tetramethylbutyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1cccn2c1nc(c2NC(C)(C)CC(C)(C)C)c3ccccn3
InChi [?]:
InChI=1/C21H28N4/c1-15-10-9-13-25-18(15)23-17(16-11-7-8-12-22-16)19(25)24-21(5,6)14-20(2,3)4/h7-13,24H,14H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,17,18,19,13,14,22,23,4,3,21,24,5,15,2,20,9,7,10,16,12,25,8,11,6/E:(2,3,4)(5,6)/rA:25nCCCCCNCNCCNCCCCCCCCCCCCCN/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6337 |
Area: | 505.094 |
Solvation: | -1.99367 |
Coulombic: | -30.717 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 336.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.4 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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