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

• ChemBase编号: 757865
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c(nc(nc1)c1ccccc1)O)C(=O)N(CCc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CCN(C(=O)c1cnc(nc1O)c1ccccc1)C
• InChI: InChI=1S/C17H17N5O3/c1-11-19-14(21-25-11)8-9-22(2)17(24)13-10-18-15(20-16(13)23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,18,20,23)
• InChIKey: DGJXNWHWTROMSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.786109
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.06422
• LogD (pH = 7.4): 3.06405
• Log P: 3.0642235
• 摩尔折射率: 103.1791 cm^3
• 极化性: 34.290516 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: 0.4
• LOG S: -2.02
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5