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

• ChemBase编号: 675824
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(C(=O)N(Cc2nc(on2)C)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C17H17N5O3/c1-10-4-6-12(7-5-10)15-18-8-13(16(23)20-15)17(24)22(3)9-14-19-11(2)25-21-14/h4-8H,9H2,1-3H3,(H,18,20,23)
• InChIKey: TYZLNAQGFKUEOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.783822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3732464
• LogD (pH = 7.4): 3.3730757
• Log P: 3.3732502
• 摩尔折射率: 103.5209 cm^3
• 极化性: 34.21384 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.26
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4