1-[5-(dimethylamino)-2-methylphenyl]-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 466310
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1(c(cnc1)CNC(=O)Nc1cc(N(C)C)ccc1C)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1cc(ccc1C)N(C)C)C
• InChI: InChI=1S/C18H27N5O/c1-13(2)11-23-12-19-9-16(23)10-20-18(24)21-17-8-15(22(4)5)7-6-14(17)3/h6-9,12-13H,10-11H2,1-5H3,(H2,20,21,24)
• InChIKey: BPYLUFAYSDVRGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(dimethylamino)-2-methylphenyl]-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-[5-(dimethylamino)-2-methylphenyl]-3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}urea
• 别名: N-[5-(dimethylamino)-2-methylphenyl]-N'-[(1-isobutyl-1H-imidazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.568893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1764903
• LogD (pH = 7.4): 2.6831539
• Log P: 2.7165353
• 摩尔折射率: 100.05 cm^3
• 极化性: 36.619453 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.98
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6