1-[4-(propylsulfanyl)phenyl]-3-[2-(pyrazin-2-yl)ethyl]urea

• ChemBase编号: 736871
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: C(=O)(Nc1ccc(SCCC)cc1)NCCc1nccnc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)NCCc1nccnc1
• InChI: InChI=1S/C16H20N4OS/c1-2-11-22-15-5-3-13(4-6-15)20-16(21)19-8-7-14-12-17-9-10-18-14/h3-6,9-10,12H,2,7-8,11H2,1H3,(H2,19,20,21)
• InChIKey: FDHOLGXYTMAIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propylsulfanyl)phenyl]-3-[2-(pyrazin-2-yl)ethyl]urea
• IUPAC传统名: 1-[4-(propylsulfanyl)phenyl]-3-[2-(pyrazin-2-yl)ethyl]urea
• 别名: N-[4-(propylthio)phenyl]-N'-(2-pyrazin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.620687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1124647
• LogD (pH = 7.4): 2.1124687
• Log P: 2.1124692
• 摩尔折射率: 91.0511 cm^3
• 极化性: 34.54987 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.43
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7