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

• ChemBase编号: 719561
• 分子式: C20H18F3N5O
• 平均质量: 401.3850296
• 单一同位素质量: 401.14634488
• SMILES: n1c(nc2c(c1NCc1ccc(OC(F)(F)F)cc1)CCNC2)c1cnccc1
• Canonical SMILES: FC(Oc1ccc(cc1)CNc1nc(nc2c1CCNC2)c1cccnc1)(F)F
• InChI: InChI=1S/C20H18F3N5O/c21-20(22,23)29-15-5-3-13(4-6-15)10-26-19-16-7-9-25-12-17(16)27-18(28-19)14-2-1-8-24-11-14/h1-6,8,11,25H,7,9-10,12H2,(H,26,27,28)
• InChIKey: VCEWFORMDXIJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(pyridin-3-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-pyridin-3-yl-N-[4-(trifluoromethoxy)benzyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.988777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8102522
• LogD (pH = 7.4): 3.5737312
• Log P: 4.366358
• 摩尔折射率: 110.2021 cm^3
• 极化性: 38.43221 Å^3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.07
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5