1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidin-3-ol

• ChemBase编号: 542558
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(CC1)(c1ccccc1)O
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(C1)(O)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-25-19-17(13-22-25)20(24-18(23-19)15-7-5-6-8-15)26-12-11-21(27,14-26)16-9-3-2-4-10-16/h2-4,9-10,13,15,27H,5-8,11-12,14H2,1H3
• InChIKey: XYSQWCSLERCMOG-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}-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidin-3-ol
• 别名: 1-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.65264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5303192
• LogD (pH = 7.4): 3.5303938
• Log P: 3.530395
• 摩尔折射率: 117.2348 cm^3
• 极化性: 40.335503 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.47
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3