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

• ChemBase编号: 612720
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c12c(c(nc(n1)CCC)NCCc1c([nH]nc1C)C)cnn2C
• Canonical SMILES: CCCc1nc(NCCc2c(C)n[nH]c2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H23N7/c1-5-6-14-19-15(13-9-18-23(4)16(13)20-14)17-8-7-12-10(2)21-22-11(12)3/h9H,5-8H2,1-4H3,(H,21,22)(H,17,19,20)
• InChIKey: UERNUYHAHUDVOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.276138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2595131
• LogD (pH = 7.4): 2.2633288
• Log P: 2.2633777
• 摩尔折射率: 105.0618 cm^3
• 极化性: 34.069077 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 2.48
• LOG S: -3.6
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6