1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 846804
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(nc(cs1)CNC(=O)Nc1ccc(n2c(ncc2)C)cc1)N1CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ccnc1C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H22N6OS/c1-14-20-8-11-25(14)17-6-4-15(5-7-17)22-18(26)21-12-16-13-27-19(23-16)24-9-2-3-10-24/h4-8,11,13H,2-3,9-10,12H2,1H3,(H2,21,22,26)
• InChIKey: VEFWXDKXQXIPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC传统名: 1-[4-(2-methylimidazol-1-yl)phenyl]-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N'-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.8700075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6975826
• LogD (pH = 7.4): 2.5159252
• Log P: 2.650145
• 摩尔折射率: 117.6252 cm^3
• 极化性: 40.336258 Å^3
• 极化表面积: 75.08 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: 1.42
• LOG S: -3.2
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5