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

• ChemBase编号: 648522
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H19N5O3/c1-4-14-21-22-15(26-14)10-23(3)18(25)13-9-19-16(20-17(13)24)12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3,(H,19,20,24)
• InChIKey: NVVCULJIQQHSIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.783418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.811297
• LogD (pH = 7.4): 2.811126
• Log P: 2.8113008
• 摩尔折射率: 108.2736 cm^3
• 极化性: 36.04698 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