2-(4-{[methyl(1-phenylpropyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase ID: 842726
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: [nH]1c(nc2c(c1=O)CNCC2)c1ccc(CN(C(c2ccccc2)CC)C)cc1
• Canonical SMILES: CCC(c1ccccc1)N(Cc1ccc(cc1)c1nc2CCNCc2c(=O)[nH]1)C
• InChI: InChI=1S/C24H28N4O/c1-3-22(18-7-5-4-6-8-18)28(2)16-17-9-11-19(12-10-17)23-26-21-13-14-25-15-20(21)24(29)27-23/h4-12,22,25H,3,13-16H2,1-2H3,(H,26,27,29)
• InChIKey: FNGFDGKNYJPAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[methyl(1-phenylpropyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(4-{[methyl(1-phenylpropyl)amino]methyl}phenyl)-3H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• Synonyms: 2-(4-{[methyl(1-phenylpropyl)amino]methyl}phenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.848559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.849711
• LogD (pH = 7.4): 0.38429657
• Log P: 2.3897119
• Molar Refractivity: 118.6491 cm^3
• Polarizability: 45.320305 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -4.34
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6