1-(6-methoxyquinolin-8-yl)-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 832517
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(cnc1)CNC(=O)Nc1c2c(cc(c1)OC)cccn2)CC(C)C
• Canonical SMILES: COc1cc(NC(=O)NCc2cncn2CC(C)C)c2c(c1)cccn2
• InChI: InChI=1S/C19H23N5O2/c1-13(2)11-24-12-20-9-15(24)10-22-19(25)23-17-8-16(26-3)7-14-5-4-6-21-18(14)17/h4-9,12-13H,10-11H2,1-3H3,(H2,22,23,25)
• InChIKey: AMUYIKPGRGMGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxyquinolin-8-yl)-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-(6-methoxyquinolin-8-yl)-3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}urea
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-N'-(6-methoxyquinolin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.646269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6154311
• LogD (pH = 7.4): 2.0624726
• Log P: 2.0950537
• 摩尔折射率: 100.9647 cm^3
• 极化性: 39.165424 Å^3
• 极化表面积: 81.07 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: 3.26
• LOG S: -4.56
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6