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

• ChemBase编号: 589920
• 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)CC)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H19N5O3/c1-4-15-20-14(22-26-15)10-23(3)18(25)13-9-19-16(21-17(13)24)12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3,(H,19,21,24)
• InChIKey: JXOSOARJTNPNQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.0222163
• LogD (pH = 7.4): 4.0220456
• Log P: 4.02222
• 摩尔折射率: 108.1478 cm^3
• 极化性: 36.047077 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
• Acid pKa: 10.783822
• 质子受体: 6

Provided by Chembridge

• 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
• 质子受体: 7