2-[1-(cyclopropylmethyl)-4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 322515
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H27N7O/c1-26-20-18(12-23-26)21(25-19(24-20)16-4-7-22-8-5-16)28-10-9-27(13-15-2-3-15)17(14-28)6-11-29/h4-5,7-8,12,15,17,29H,2-3,6,9-11,13-14H2,1H3
• InChIKey: DABLTADEAWNEDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1967052
• LogD (pH = 7.4): 0.568455
• Log P: 1.8076212
• 摩尔折射率: 134.7223 cm^3
• 极化性: 43.57275 Å^3
• 极化表面积: 83.2 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: 1
• Log P: 0.45
• LOG S: -1.45
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6