ethyl 6-methyl-2-(2-methyl-5-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylate

• ChemBase编号: 550993
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(N2CCC(=O)NCC2C)nc(C(=O)OCC)cc(n1)C
• Canonical SMILES: CCOC(=O)c1cc(C)nc(n1)N1CCC(=O)NCC1C
• InChI: InChI=1S/C14H20N4O3/c1-4-21-13(20)11-7-9(2)16-14(17-11)18-6-5-12(19)15-8-10(18)3/h7,10H,4-6,8H2,1-3H3,(H,15,19)
• InChIKey: AOMACEAKMCJEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-2-(2-methyl-5-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylate
• IUPAC传统名: ethyl 6-methyl-2-(2-methyl-5-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylate
• 别名: ethyl 6-methyl-2-(2-methyl-5-oxo-1,4-diazepan-1-yl)-4-pyrimidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.669803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8904222
• LogD (pH = 7.4): 0.8908447
• Log P: 0.8908503
• 摩尔折射率: 78.043 cm^3
• 极化性: 29.311075 Å^3
• 极化表面积: 84.42 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: 0.3
• LOG S: -2.9
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4