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

• ChemBase编号: 751691
• 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(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CC(c1onc(n1)CN(C(=O)c1cc(=O)n(c(=O)n1C)C)C)C
• InChI: InChI=1S/C14H19N5O4/c1-8(2)12-15-10(16-23-12)7-17(3)13(21)9-6-11(20)19(5)14(22)18(9)4/h6,8H,7H2,1-5H3
• InChIKey: MBYZAHNSYKNISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-2,6-dioxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-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): 0.5224782
• LogD (pH = 7.4): 0.52247834
• Log P: 0.52247834
• 摩尔折射率: 83.0651 cm^3
• 极化性: 30.287554 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.9
• 极化表面积: 103.23 Å^2
• 可自由旋转的化学键: 4