4,6-dimethyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 365535
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C1=C(C)NC(=O)NC1C)C
• InChI: InChI=1S/C15H22N4O3/c1-8(2)5-11-6-12(22-19-11)7-16-14(20)13-9(3)17-15(21)18-10(13)4/h6,8-9H,5,7H2,1-4H3,(H,16,20)(H2,17,18,21)
• InChIKey: LIONVEVPHWSFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.531689
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.1258454
• LogD (pH = 7.4): 0.12584583
• Log P: 0.12584873
• 摩尔折射率: 83.0712 cm^3
• 极化性: 30.972706 Å^3
• 极化表面积: 96.26 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: 1.6
• LOG S: -2.8
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 5