4-(dimethyl-1,2-oxazol-4-yl)-N,6-dimethyl-N-(2-methylpropyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 389563
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C1(=C(NC(=O)NC1c1c(onc1C)C)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)C1=C(C)NC(=O)NC1c1c(C)noc1C)C)C
• InChI: InChI=1S/C16H24N4O3/c1-8(2)7-20(6)15(21)13-9(3)17-16(22)18-14(13)12-10(4)19-23-11(12)5/h8,14H,7H2,1-6H3,(H2,17,18,22)
• InChIKey: XREMGQPQCOJXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazol-4-yl)-N,6-dimethyl-N-(2-methylpropyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-yl)-N,6-dimethyl-N-(2-methylpropyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(3,5-dimethylisoxazol-4-yl)-N-isobutyl-N,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 88.4592 cm^3
• 极化性: 32.728046 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.607087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.084417775
• LogD (pH = 7.4): 0.08445372
• Log P: 0.08445659

Provided by Chembridge

• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.21