2-{4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 422711
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(N(CC1)C)CCO)c(nn2C)C
• Canonical SMILES: OCCC1CN(CCN1C)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H25N7O/c1-13-16-18(25(3)23-13)21-17(15-6-4-5-8-20-15)22-19(16)26-10-9-24(2)14(12-26)7-11-27/h4-6,8,14,27H,7,9-12H2,1-3H3
• InChIKey: SLCVYUMFQPMZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-[4-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921757
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7214907
• LogD (pH = 7.4): 1.0343539
• Log P: 1.6420028
• 摩尔折射率: 126.9998 cm^3
• 极化性: 40.54725 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -1.78
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4