3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 425385
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(n(c(cn1)CNC(=O)Nc1c(CN2CCOCC2)cccc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C18H25N5O2S/c1-22-15(12-20-18(22)26-2)11-19-17(24)21-16-6-4-3-5-14(16)13-23-7-9-25-10-8-23/h3-6,12H,7-11,13H2,1-2H3,(H2,19,21,24)
• InChIKey: OWJVHQWVSAEWKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0010053
• LogD (pH = 7.4): 1.8573303
• Log P: 1.8861305
• 摩尔折射率: 106.6854 cm^3
• 极化性: 40.11856 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.54
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6