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

• ChemBase编号: 350543
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c12c(nc(nc1N1CCC(CC1)(Cn1cncc1)O)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(CC1)(O)Cn1cncc1)C1CCCC1
• InChI: InChI=1S/C20H27N7O/c1-25-18-16(12-22-25)19(24-17(23-18)15-4-2-3-5-15)27-9-6-20(28,7-10-27)13-26-11-8-21-14-26/h8,11-12,14-15,28H,2-7,9-10,13H2,1H3
• InChIKey: LNOAURJWBZDPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0114311
• LogD (pH = 7.4): 1.6484368
• Log P: 1.7221345
• 摩尔折射率: 119.4281 cm^3
• 极化性: 40.769405 Å^3
• 极化表面积: 84.89 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -4.79
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4