2-{[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 415900
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: n12c(nc(cc1NCCNc1[nH]c(=O)cc(n1)C)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCCNc2nc(C)cc(=O)[nH]2)n2c(n1)cc(n2)C
• InChI: InChI=1S/C15H19N7O/c1-9-6-12(22-13(18-9)7-11(3)21-22)16-4-5-17-15-19-10(2)8-14(23)20-15/h6-8,16H,4-5H2,1-3H3,(H2,17,19,20,23)
• InChIKey: RCISQTMIUOJXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]amino}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({2-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}amino)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.101979
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.026616763
• LogD (pH = 7.4): -0.007482874
• Log P: 4.7644068E-4
• 摩尔折射率: 99.1769 cm^3
• 极化性: 32.075623 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.22
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 5