1-(2,3-dihydro-1H-inden-5-yl)-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 557654
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(n(c(cn1)CNC(=O)Nc1cc2c(cc1)CCC2)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H20N4OS/c1-20-14(10-18-16(20)22-2)9-17-15(21)19-13-7-6-11-4-3-5-12(11)8-13/h6-8,10H,3-5,9H2,1-2H3,(H2,17,19,21)
• InChIKey: ZGFWMDSWKYOFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.875434
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0762382
• LogD (pH = 7.4): 3.1695597
• Log P: 3.1709197
• 摩尔折射率: 91.9494 cm^3
• 极化性: 34.05736 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.95
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4