1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 604653
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(nc(nc1N1CCC(CC1)(CN1CCCC1)O)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)(O)CN2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H26N6O/c1-13-19-15-14(11-18-21(15)2)16(20-13)23-9-5-17(24,6-10-23)12-22-7-3-4-8-22/h11,24H,3-10,12H2,1-2H3
• InChIKey: ATPUFOQWKYIZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(1-pyrrolidinylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.328819
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9946952
• LogD (pH = 7.4): -1.8038615
• Log P: 0.69787484
• 摩尔折射率: 106.4465 cm^3
• 极化性: 35.96117 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: -0.04
• LOG S: -1.88
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3