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

• ChemBase编号: 333048
• 分子式: C15H16F2N4O2
• 平均质量: 322.3099464
• 单一同位素质量: 322.12413221
• SMILES: [nH]1c(=O)c2c(nc1NCc1cc(OC(F)F)ccc1)CNCC2
• Canonical SMILES: FC(Oc1cccc(c1)CNc1nc2CNCCc2c(=O)[nH]1)F
• InChI: InChI=1S/C15H16F2N4O2/c16-14(17)23-10-3-1-2-9(6-10)7-19-15-20-12-8-18-5-4-11(12)13(22)21-15/h1-3,6,14,18H,4-5,7-8H2,(H2,19,20,21,22)
• InChIKey: CPMLVYGDQVLKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(difluoromethoxy)phenyl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-({[3-(difluoromethoxy)phenyl]methyl}amino)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[3-(difluoromethoxy)benzyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.732906
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.236008
• LogD (pH = 7.4): 0.46244362
• Log P: 0.8524
• 摩尔折射率: 80.4282 cm^3
• 极化性: 30.010992 Å^3
• 极化表面积: 74.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.07
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5