3-{4-[4-(trifluoromethyl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}-1H-indole

• ChemBase编号: 645437
• 分子式: C20H20F3N5
• 平均质量: 387.4015096
• 单一同位素质量: 387.16708033
• SMILES: c1(c2nc(c3c(n2)CNC3)N2CCC(C(F)(F)F)CC2)c[nH]c2c1cccc2
• Canonical SMILES: FC(C1CCN(CC1)c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2)(F)F
• InChI: InChI=1S/C20H20F3N5/c21-20(22,23)12-5-7-28(8-6-12)19-15-9-24-11-17(15)26-18(27-19)14-10-25-16-4-2-1-3-13(14)16/h1-4,10,12,24-25H,5-9,11H2
• InChIKey: RRGIQLADNSNTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-(trifluoromethyl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}-1H-indole
• IUPAC传统名: 3-{4-[4-(trifluoromethyl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}-1H-indole
• 别名: 2-(1H-indol-3-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.583198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0093713
• LogD (pH = 7.4): 3.6904967
• Log P: 4.127348
• 摩尔折射率: 112.7909 cm^3
• 极化性: 39.053375 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.5
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 3