N,4-dimethyl-4-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanamide

• ChemBase编号: 329165
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c12c(c(nc(n1)CCC)NC(CCC(=O)NC)(C)C)cnn2C
• Canonical SMILES: CCCc1nc(NC(CCC(=O)NC)(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H26N6O/c1-6-7-12-19-14(11-10-18-22(5)15(11)20-12)21-16(2,3)9-8-13(23)17-4/h10H,6-9H2,1-5H3,(H,17,23)(H,19,20,21)
• InChIKey: QEGMGCHRHVOVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-4-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanamide
• IUPAC传统名: N,4-dimethyl-4-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanamide
• 别名: N,4-dimethyl-4-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]pentanamide

理论计算性质

JChem

• Acid pKa: 15.454368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4660667
• LogD (pH = 7.4): 1.5952861
• Log P: 1.5972129
• 摩尔折射率: 103.5805 cm^3
• 极化性: 34.64006 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.49
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7