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

• ChemBase编号: 599331
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(c(nc(nc1)CSc1ccccc1)O)C(=O)NCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1cnc(nc1O)CSc1ccccc1
• InChI: InChI=1S/C17H17N5O3S/c1-2-14-21-22-15(25-14)9-19-16(23)12-8-18-13(20-17(12)24)10-26-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,19,23)(H,18,20,24)
• InChIKey: HLGBSCZOQUZRMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.597635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2301848
• LogD (pH = 7.4): 2.229922
• Log P: 2.2301886
• 摩尔折射率: 99.9544 cm^3
• 极化性: 36.68336 Å^3
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.47
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 7