4-(4-chlorophenyl)-1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 744826
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c12c(n(nc1C)C)ncnc2N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C18H20ClN5O/c1-12-15-16(23(2)22-12)20-11-21-17(15)24-9-7-18(25,8-10-24)13-3-5-14(19)6-4-13/h3-6,11,25H,7-10H2,1-2H3
• InChIKey: IHZCWUPQWPRSHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4935197
• LogD (pH = 7.4): 2.240514
• Log P: 2.2681532
• 摩尔折射率: 110.2709 cm^3
• 极化性: 37.412525 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: 2.17
• LOG S: -3.66
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2