1-{1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 518964
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(nc(nc1N1CCC(N3CC(O)CCC3)CC1)C(C)C)n(nc2)C
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C19H30N6O/c1-13(2)17-21-18-16(11-20-23(18)3)19(22-17)24-9-6-14(7-10-24)25-8-4-5-15(26)12-25/h11,13-15,26H,4-10,12H2,1-3H3
• InChIKey: ZSWQLZGBTUGVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-(1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3325409
• LogD (pH = 7.4): 0.21876691
• Log P: 2.1390603
• 摩尔折射率: 115.4285 cm^3
• 极化性: 39.640606 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.37
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3