N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 587220
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C14H19N5O4/c1-4-19(7-10-16-12(23-18-10)5-8(2)3)13(21)9-6-11(20)17-14(22)15-9/h6,8H,4-5,7H2,1-3H3,(H2,15,17,20,22)
• InChIKey: SFZFQXJPQYBJMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.812887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5923875
• LogD (pH = 7.4): 0.57627356
• Log P: 0.5925972
• 摩尔折射率: 82.5954 cm^3
• 极化性: 30.287716 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.81
• 极化表面积: 124.95 Å^2
• 可自由旋转的化学键: 6