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

• ChemBase编号: 669229
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(n(c(cn1)CNC(=O)Nc1cc(N2C(=O)CCC2C)ccc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1cccc(c1)N1C(C)CCC1=O
• InChI: InChI=1S/C18H23N5O2S/c1-12-7-8-16(24)23(12)14-6-4-5-13(9-14)21-17(25)19-10-15-11-20-18(26-3)22(15)2/h4-6,9,11-12H,7-8,10H2,1-3H3,(H2,19,21,25)
• InChIKey: GUKGDSQFFJHSNN-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-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.24538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.813907
• LogD (pH = 7.4): 1.9072281
• Log P: 1.9085885
• 摩尔折射率: 104.3612 cm^3
• 极化性: 39.109695 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.42
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5