N-ethyl-4-hydroxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 645064
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(C(=O)N(Cc2nc(on2)C)CC)c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cccc(c1)C)Cc1noc(n1)C
• InChI: InChI=1S/C18H19N5O3/c1-4-23(10-15-20-12(3)26-22-15)18(25)14-9-19-16(21-17(14)24)13-7-5-6-11(2)8-13/h5-9H,4,10H2,1-3H3,(H,19,21,24)
• InChIKey: ZMXDKIASMSCEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.776294
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7230306
• LogD (pH = 7.4): 3.7228568
• Log P: 3.7230341
• 摩尔折射率: 108.2695 cm^3
• 极化性: 36.04826 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.82
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5