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Chemical ID: 3865204
Chemical ID:
3865204
Name [?]:
4-chloro-8-(4-dimethylaminophenyl)-N-isopentyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)CCNc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)N(C)C
InChi [?]:
InChI=1/C20H25ClN4/c1-14(2)11-12-22-20-19(15-5-8-17(9-6-15)24(3)4)23-18-10-7-16(21)13-25(18)20/h5-10,13-14,22H,11-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,24,25,18,22,14,19,21,15,4,5,12,2,17,13,20,10,8,7,16,6,9,23,11/E:(1,2)(3,4)(5,6)(8,9)/rA:25nCCCCCNCCNCNCCCCClCCCCCCNCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s13;s8;s17;d18;s19;d20;d17s21;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25ClN4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1691 |
Area: | 574.131 |
Solvation: | -2.18417 |
Coulombic: | -31.9295 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.892 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.69 |
LogP (Chemaxon): | 5.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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