1,3-dimethyl-6-(pyridin-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 506151
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12c(c(nc(n1)c1cnccc1)NCCN1CCCC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCCN1CCCC1)nc(n2)c1cccnc1)C
• InChI: InChI=1S/C18H23N7/c1-13-15-17(20-8-11-25-9-3-4-10-25)21-16(14-6-5-7-19-12-14)22-18(15)24(2)23-13/h5-7,12H,3-4,8-11H2,1-2H3,(H,20,21,22)
• InChIKey: UWDNJNKFJALEOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-(pyridin-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-6-(pyridin-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-6-(3-pyridinyl)-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.274317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5714676
• LogD (pH = 7.4): 0.083496876
• Log P: 1.7158765
• 摩尔折射率: 121.8191 cm^3
• 极化性: 38.083763 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.61
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5