N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 828454
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12c(nc(nc1N(CCc1c([nH]nc1C)C)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(CCc2c(C)n[nH]c2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H25N7/c1-6-7-15-19-16(14-10-18-24(5)17(14)20-15)23(4)9-8-13-11(2)21-22-12(13)3/h10H,6-9H2,1-5H3,(H,21,22)
• InChIKey: IVODRFIKZBSBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.27384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7976902
• LogD (pH = 7.4): 2.9075832
• Log P: 2.909169
• 摩尔折射率: 109.2966 cm^3
• 极化性: 35.90895 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 2.02
• LOG S: -3.31
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6