[1-(2-{[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol

• ChemBase编号: 522618
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCN1C(CO)CCCC1)c(nn2C)C
• Canonical SMILES: OCC1CCCCN1CCNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C20H27N7O/c1-14-17-19(22-10-12-27-11-4-3-5-16(27)13-28)23-18(15-6-8-21-9-7-15)24-20(17)26(2)25-14/h6-9,16,28H,3-5,10-13H2,1-2H3,(H,22,23,24)
• InChIKey: QSYIBUSBASMZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-{[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• IUPAC传统名: [1-(2-{[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• 别名: [1-(2-{[1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.112368
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5997059
• LogD (pH = 7.4): 0.13778049
• Log P: 1.504881
• 摩尔折射率: 132.3826 cm^3
• 极化性: 42.37991 Å^3
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.98
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 6