3-phenyl-1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 709776
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(n(nc2C)C)nc(nc1N1CC(CC1)(c1ccccc1)O)C
• Canonical SMILES: Cc1nc(N2CCC(C2)(O)c2ccccc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H21N5O/c1-12-15-16(22(3)21-12)19-13(2)20-17(15)23-10-9-18(24,11-23)14-7-5-4-6-8-14/h4-8,24H,9-11H2,1-3H3
• InChIKey: QLPJCFAVIGVWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 3-phenyl-1-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 3-phenyl-1-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.652639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.073796
• LogD (pH = 7.4): 2.1740062
• Log P: 2.1754472
• 摩尔折射率: 105.2251 cm^3
• 极化性: 35.45923 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.13
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2