5-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 743176
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1c(=O)[nH]c(=O)[nH]c1)CC
• Canonical SMILES: CCc1cc(NCCc2c[nH]c(=O)[nH]c2=O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H20N6O2/c1-4-12-7-13(22-14(19-12)9(2)10(3)21-22)17-6-5-11-8-18-16(24)20-15(11)23/h7-8,17H,4-6H2,1-3H3,(H2,18,20,23,24)
• InChIKey: RIZHOJGYZKBPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012746
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7581297
• LogD (pH = 7.4): 0.7574159
• Log P: 0.75846595
• 摩尔折射率: 100.6666 cm^3
• 极化性: 33.198963 Å^3
• 极化表面积: 100.42 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: 2.13
• LOG S: -3.41
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 5