3-[(2-aminopyrimidin-5-yl)methyl]-3-methyl-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase编号: 371282
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: C(=O)(Nc1c(SCCC)cccc1)N(Cc1cnc(nc1)N)C
• Canonical SMILES: CCCSc1ccccc1NC(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C16H21N5OS/c1-3-8-23-14-7-5-4-6-13(14)20-16(22)21(2)11-12-9-18-15(17)19-10-12/h4-7,9-10H,3,8,11H2,1-2H3,(H,20,22)(H2,17,18,19)
• InChIKey: OKVUNLBPIBTCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-aminopyrimidin-5-yl)methyl]-3-methyl-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(2-aminopyrimidin-5-yl)methyl]-3-methyl-1-[2-(propylsulfanyl)phenyl]urea
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-N'-[2-(propylthio)phenyl]urea

理论计算性质

Provided by Chembridge

• LOG S: -3.0
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.62

JChem

• 摩尔折射率: 97.3951 cm^3
• 极化性: 35.699368 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.443258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.376968
• LogD (pH = 7.4): 2.3793213
• Log P: 2.3793552