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

• ChemBase编号: 696562
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCNc1[nH]c(=O)cc(n1)C)CC
• Canonical SMILES: CCc1cc(NCCNc2nc(C)cc(=O)[nH]2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H23N7O/c1-5-13-9-14(24-16(21-13)11(3)12(4)23-24)18-6-7-19-17-20-10(2)8-15(25)22-17/h8-9,18H,5-7H2,1-4H3,(H2,19,20,22,25)
• InChIKey: RBLOGHLPVJKNPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101951
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.193233
• LogD (pH = 7.4): 1.2065634
• Log P: 1.2144337
• 摩尔折射率: 108.845 cm^3
• 极化性: 35.665997 Å^3
• 极化表面积: 95.71 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: 3
• Log P: 1.85
• LOG S: -3.27
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 6