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

• ChemBase编号: 778557
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C15H19N5O4/c1-18(7-6-11-16-13(24-17-11)9-4-5-9)14(22)10-8-12(21)20(3)15(23)19(10)2/h8-9H,4-7H2,1-3H3
• InChIKey: KWJMMKQAMKTQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,1,3-trimethyl-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): 0.24282418
• LogD (pH = 7.4): 0.24282439
• Log P: 0.24282439
• 摩尔折射率: 85.9623 cm^3
• 极化性: 31.404095 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: -0.86
• LOG S: -2.21
• 极化表面积: 103.23 Å^2
• 可自由旋转的化学键: 5