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

• ChemBase编号: 851314
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)CCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C17H24N4O3/c1-11(2)7-14-9-15(24-20-14)10-18-16(22)5-6-21-13(4)8-12(3)19-17(21)23/h8-9,11H,5-7,10H2,1-4H3,(H,18,22)
• InChIKey: RIYSJWKPJGCZSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.605983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73965734
• LogD (pH = 7.4): 0.7396601
• Log P: 0.7396603
• 摩尔折射率: 92.0741 cm^3
• 极化性: 34.227802 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.5
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 7