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

• ChemBase ID: 764183
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1cnccc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2cccnc2)c2c(n1)CNCC2
• InChI: InChI=1S/C19H19N5/c1-2-6-15(7-3-1)18-23-17-13-21-10-8-16(17)19(24-18)22-12-14-5-4-9-20-11-14/h1-7,9,11,21H,8,10,12-13H2,(H,22,23,24)
• InChIKey: RPWBEAQDVVHTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.944147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15930872
• LogD (pH = 7.4): 1.9869157
• Log P: 2.7881467
• Molar Refractivity: 107.1318 cm^3
• Polarizability: 36.75012 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: 0.92
• LOG S: 0.01
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4