1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 724673
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c12c(nc(nc1N1CCC(C(N3CCCC3)C)CC1)C(C)C)n(nc2)C
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C20H32N6/c1-14(2)18-22-19-17(13-21-24(19)4)20(23-18)26-11-7-16(8-12-26)15(3)25-9-5-6-10-25/h13-16H,5-12H2,1-4H3
• InChIKey: XWJOVTNNWWDOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 6-isopropyl-1-methyl-4-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.075199045
• LogD (pH = 7.4): 0.49684447
• Log P: 3.6090736
• 摩尔折射率: 118.7028 cm^3
• 极化性: 40.864983 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.41
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4