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

• ChemBase编号: 759957
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: n1c(noc1CN(C(=O)c1c(nc(nc1)C)O)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H15N5O3/c1-10-17-8-12(15(22)18-10)16(23)21(2)9-13-19-14(20-24-13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,17,18,22)
• InChIKey: HXSLLQJKBNZPQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.936456
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.873438
• LogD (pH = 7.4): 2.8733203
• Log P: 2.8734434
• 摩尔折射率: 98.4797 cm^3
• 极化性: 32.461647 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: 0.86
• LOG S: -2.31
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4