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

• ChemBase编号: 721055
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: C(=O)(N(C(c1ncncc1)C)C)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C17H22N4OS/c1-4-11-23-16-8-6-5-7-15(16)20-17(22)21(3)13(2)14-9-10-18-12-19-14/h5-10,12-13H,4,11H2,1-3H3,(H,20,22)
• InChIKey: IUGAIBYUNPUHFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.418887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.179709
• LogD (pH = 7.4): 3.179727
• Log P: 3.1797311
• 摩尔折射率: 96.7204 cm^3
• 极化性: 36.397964 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6