1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-phenylpiperidin-4-ol

• ChemBase编号: 373533
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(n(nc1C)C)ncnc2N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1CCC(CC1)(O)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-13-15-16(22(2)21-13)19-12-20-17(15)23-10-8-18(24,9-11-23)14-6-4-3-5-7-14/h3-7,12,24H,8-11H2,1-2H3
• InChIKey: NZNWUMPIZUPWRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.889475
• LogD (pH = 7.4): 1.6364695
• Log P: 1.6641084
• 摩尔折射率: 105.4661 cm^3
• 极化性: 35.538403 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: 1.57
• LOG S: -4.08
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2