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

• ChemBase编号: 318940
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: n1c(c(C(=O)NCc2nc(no2)CSC)cnc1c1ccccc1)O
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C16H15N5O3S/c1-25-9-12-19-13(24-21-12)8-18-15(22)11-7-17-14(20-16(11)23)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,18,22)(H,17,20,23)
• InChIKey: XQXODOLCNPJESA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.770974
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1895776
• LogD (pH = 7.4): 3.189402
• Log P: 3.1895814
• 摩尔折射率: 106.0632 cm^3
• 极化性: 35.59886 Å^3
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6