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Chemical ID: 4708835
Chemical ID:
4708835
Name [?]:
azepan-1-yl-(2-azepan-1-yl-4-methyl-pyrimidin-5-yl)-methanone
SMILES [?]:
Cc1c(cnc(n1)N2CCCCCC2)C(=O)N3CCCCCC3
InChi [?]:
InChI=1/C18H28N4O/c1-15-16(17(23)21-10-6-2-3-7-11-21)14-19-18(20-15)22-12-8-4-5-9-13-22/h14H,2-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,11,12,19,22,10,13,18,23,9,14,4,2,3,15,6,5,7,17,8,16/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:23nCCCCNCNNCCCCCCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s8s13;s3;d15;s15;s17;s18;s19;s20;s21;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H28N4O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.439 |
Area: | 502.639 |
Solvation: | -2.12701 |
Coulombic: | -35.7777 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.441 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.97 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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