2-ethyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 730418
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(noc1C)c1ccc(CNC(=O)c2cnc(nc2)CC)cc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C17H17N5O2/c1-3-15-18-9-14(10-19-15)17(23)20-8-12-4-6-13(7-5-12)16-21-11(2)24-22-16/h4-7,9-10H,3,8H2,1-2H3,(H,20,23)
• InChIKey: CQLSIWLJVCNEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.128726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3315065
• LogD (pH = 7.4): 2.3315182
• Log P: 2.3315191
• 摩尔折射率: 101.0292 cm^3
• 极化性: 33.576878 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 1.81
• LOG S: -3.1
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5