N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 682165
• 分子式: C12H14N4O4
• 平均质量: 278.26396
• 单一同位素质量: 278.10150495
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H14N4O4/c1-3-7-4-8(20-15-7)6-16(2)11(18)9-5-10(17)14-12(19)13-9/h4-5H,3,6H2,1-2H3,(H2,13,14,17,19)
• InChIKey: HKGKUYAYIWVLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7465413
• LogD (pH = 7.4): -0.7625828
• Log P: -0.7463293
• 摩尔折射率: 70.0407 cm^3
• 极化性: 25.639328 Å^3
• 极化表面积: 104.54 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: 2
• Log P: -1.12
• LOG S: -1.58
• 极化表面积: 112.06 Å^2
• 可自由旋转的化学键: 4