N-[(4-chlorophenyl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 336974
• Molecular Formular: C19H18ClN5
• Molecular Mass: 351.83272
• Monoisotopic Mass: 351.12507328
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C19H18ClN5/c20-14-6-4-13(5-7-14)11-23-18-15-8-10-21-12-17(15)24-19(25-18)16-3-1-2-9-22-16/h1-7,9,21H,8,10-12H2,(H,23,24,25)
• InChIKey: FDQWMWYVVMTTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(4-chlorobenzyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.788933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2082772
• LogD (pH = 7.4): 2.9630547
• Log P: 3.739448
• Molar Refractivity: 111.5646 cm^3
• Polarizability: 38.59704 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -2.41
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4