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

• ChemBase编号: 816825
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(nc(nc1N1CCC(CC1)(CN1CCCC1)O)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)(O)CN2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H30N6O/c1-3-6-16-21-17-15(13-20-23(17)2)18(22-16)25-11-7-19(26,8-12-25)14-24-9-4-5-10-24/h13,26H,3-12,14H2,1-2H3
• InChIKey: ZCMLGRVSBCUSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(1-methyl-6-propyl-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): -1.884208
• LogD (pH = 7.4): -0.73349935
• Log P: 1.767084
• 摩尔折射率: 115.6744 cm^3
• 极化性: 39.640823 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.68
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5