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

• ChemBase编号: 744054
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12nc(nc(c1cnn2C)NCC(N1CCCC1)C)c1ccncc1
• Canonical SMILES: CC(N1CCCC1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H23N7/c1-13(25-9-3-4-10-25)11-20-17-15-12-21-24(2)18(15)23-16(22-17)14-5-7-19-8-6-14/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,20,22,23)
• InChIKey: YSBOXMHZDACLJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.246502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4913954
• LogD (pH = 7.4): 0.022297874
• Log P: 1.9256431
• 摩尔折射率: 121.6464 cm^3
• 极化性: 38.162838 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: 0.82
• LOG S: -1.35
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5