1,3-dimethyl-N-{2-[1-(propan-2-yl)piperidin-4-yl]ethyl}-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 748989
• 分子式: C22H31N7
• 平均质量: 393.52844
• 单一同位素质量: 393.26409403
• SMILES: c12c(c(nc(n1)c1cnccc1)NCCC1CCN(CC1)C(C)C)c(nn2C)C
• Canonical SMILES: CC(N1CCC(CC1)CCNc1nc(nc2c1c(C)nn2C)c1cccnc1)C
• InChI: InChI=1S/C22H31N7/c1-15(2)29-12-8-17(9-13-29)7-11-24-21-19-16(3)27-28(4)22(19)26-20(25-21)18-6-5-10-23-14-18/h5-6,10,14-15,17H,7-9,11-13H2,1-4H3,(H,24,25,26)
• InChIKey: PNWADGLNYUKQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{2-[1-(propan-2-yl)piperidin-4-yl]ethyl}-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(1-isopropylpiperidin-4-yl)ethyl]-1,3-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1-isopropyl-4-piperidinyl)ethyl]-1,3-dimethyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.143393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.674252
• LogD (pH = 7.4): 0.41155577
• Log P: 2.9099312
• 摩尔折射率: 140.3735 cm^3
• 极化性: 45.46049 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 2.51
• LOG S: -3.21
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6