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

• ChemBase编号: 335434
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12nc(nc(c1cnn2C)NCCCN1CCCC1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCN1CCCC1)c1ccncc1
• InChI: InChI=1S/C18H23N7/c1-24-18-15(13-21-24)17(20-7-4-12-25-10-2-3-11-25)22-16(23-18)14-5-8-19-9-6-14/h5-6,8-9,13H,2-4,7,10-12H2,1H3,(H,20,22,23)
• InChIKey: ZNRMIMCCADEWKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.234694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8936083
• LogD (pH = 7.4): -0.4903168
• Log P: 1.588204
• 摩尔折射率: 122.093 cm^3
• 极化性: 38.162846 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.36
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6