N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 679177
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H19N5O2/c1-9-7-11(3)20(15(22)18-9)6-5-16-14(21)13-8-10(2)17-12(4)19-13/h7-8H,5-6H2,1-4H3,(H,16,21)
• InChIKey: HUCQQDQJTXBRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33545923
• LogD (pH = 7.4): 0.33557343
• Log P: 0.33557495
• 摩尔折射率: 83.8434 cm^3
• 极化性: 30.650354 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.2
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4