2-{[(3-phenylphenyl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 680306
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: [nH]1c(=O)c2c(nc1NCc1cc(c3ccccc3)ccc1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCc2cccc(c2)c2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C20H20N4O/c25-19-17-9-10-21-13-18(17)23-20(24-19)22-12-14-5-4-8-16(11-14)15-6-2-1-3-7-15/h1-8,11,21H,9-10,12-13H2,(H2,22,23,24,25)
• InChIKey: IFSAQAXIFUXJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-phenylphenyl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[(3-phenylphenyl)methyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-[(3-biphenylylmethyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.104089
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.36914366
• LogD (pH = 7.4): 1.3469625
• Log P: 1.9533969
• Molar Refractivity: 99.0923 cm^3
• Polarizability: 38.94013 Å^3
• Polar Surface Area: 65.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.44
• LOG S: -4.56
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4