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

• ChemBase编号: 430564
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c12c(nc(nc1N(CCCN1CCCCCC1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)CCCN1CCCCCC1
• InChI: InChI=1S/C21H29N7/c1-26(11-8-14-28-12-5-3-4-6-13-28)20-18-16-23-27(2)21(18)25-19(24-20)17-9-7-10-22-15-17/h7,9-10,15-16H,3-6,8,11-14H2,1-2H3
• InChIKey: PSIFCOXHPMSYMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.48764032
• LogD (pH = 7.4): 0.7038666
• Log P: 3.0744739
• 摩尔折射率: 135.5298 cm^3
• 极化性: 43.69734 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 2.85
• LOG S: -3.39
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6