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

• ChemBase编号: 609126
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: c12c(nc(nc1N(CCN1CCCCCC1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(CCN2CCCCCC2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H30N6/c1-4-9-16-20-17(15-14-19-23(3)18(15)21-16)22(2)12-13-24-10-7-5-6-8-11-24/h14H,4-13H2,1-3H3
• InChIKey: RDVFAOBIWOZYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N,1-dimethyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1-azepanyl)ethyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.024626704
• LogD (pH = 7.4): 1.526482
• Log P: 3.461055
• 摩尔折射率: 111.2625 cm^3
• 极化性: 37.910183 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.8
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6