N1-(pyridin-3-yl)-N3-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]propane-1,3-diamine

• ChemBase ID: 657759
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: n1c(nc2c(c1NCCCNc1cnccc1)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)NCCCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H23N7/c1-4-15(12-21-7-1)19-26-18-14-23-11-6-17(18)20(27-19)25-10-3-9-24-16-5-2-8-22-13-16/h1-2,4-5,7-8,12-13,23-24H,3,6,9-11,14H2,(H,25,26,27)
• InChIKey: COGBIASUSAVVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(pyridin-3-yl)-N3-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]propane-1,3-diamine
• IUPAC Traditional name: N1-(pyridin-3-yl)-N3-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]propane-1,3-diamine
• Synonyms: N-pyridin-3-yl-N'-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)propane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.6167479
• LogD (pH = 7.4): 0.452763
• Log P: 1.2529345
• Molar Refractivity: 119.5105 cm^3
• Polarizability: 40.662483 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.57
• LOG S: -1.65
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 7