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

• ChemBase编号: 726352
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cc(=O)n(c(=O)n1C)C)CC
• InChI: InChI=1S/C14H19N5O4/c1-5-10-15-16-11(23-10)8-19(6-2)13(21)9-7-12(20)18(4)14(22)17(9)3/h7H,5-6,8H2,1-4H3
• InChIKey: OTWILWOWSUEDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1804153
• LogD (pH = 7.4): -1.180415
• Log P: -1.180415
• 摩尔折射率: 83.365 cm^3
• 极化性: 30.287704 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.05
• 极化表面积: 103.23 Å^2
• 可自由旋转的化学键: 5