4-hydroxy-2-phenyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 758274
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: n1c(c(C(=O)NCCSc2ncccc2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NCCSc1ccccn1
• InChI: InChI=1S/C18H16N4O2S/c23-17(20-10-11-25-15-8-4-5-9-19-15)14-12-21-16(22-18(14)24)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,23)(H,21,22,24)
• InChIKey: ZQILMWFLXGZIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-phenyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-phenyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-phenyl-N-[2-(pyridin-2-ylthio)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.988884
• LogD (pH = 7.4): 3.9922817
• Log P: 3.9924986
• 摩尔折射率: 109.6106 cm^3
• 极化性: 37.698273 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.15
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6