1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-phenylpyrrolidin-3-ol

• ChemBase编号: 420678
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(CC1)(c1ccccc1)O
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(C1)(O)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C21H20N6O/c1-26-19-17(13-23-26)20(25-18(24-19)15-7-10-22-11-8-15)27-12-9-21(28,14-27)16-5-3-2-4-6-16/h2-8,10-11,13,28H,9,12,14H2,1H3
• InChIKey: HOFJUXPFCKJHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-phenylpyrrolidin-3-ol
• 别名: 1-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-phenyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.652639
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5822098
• LogD (pH = 7.4): 2.5842652
• Log P: 2.584292
• 摩尔折射率: 129.2634 cm^3
• 极化性: 41.31781 Å^3
• 极化表面积: 79.96 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: 0.76
• LOG S: -2.56
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3