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

• ChemBase编号: 490059
• 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)N1CCN(CC1)CCCO)c(nn2C)C
• Canonical SMILES: OCCCN1CCN(CC1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H25N7O/c1-14-16-18(24(2)23-14)21-17(15-6-3-4-7-20-15)22-19(16)26-11-9-25(10-12-26)8-5-13-27/h3-4,6-7,27H,5,8-13H2,1-2H3
• InChIKey: XRIFHBXJCTWTSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7711712
• LogD (pH = 7.4): 0.9824088
• Log P: 1.5812924
• 摩尔折射率: 127.3296 cm^3
• 极化性: 40.547253 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.85
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5