1-cyclohexyl-3-(2-methylquinolin-5-yl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 675107
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(N(Cc1cnccc1)C1CCCCC1)Nc1c2c(nc(cc2)C)ccc1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)Nc1cccc2c1ccc(n2)C
• InChI: InChI=1S/C23H26N4O/c1-17-12-13-20-21(25-17)10-5-11-22(20)26-23(28)27(19-8-3-2-4-9-19)16-18-7-6-14-24-15-18/h5-7,10-15,19H,2-4,8-9,16H2,1H3,(H,26,28)
• InChIKey: WJBFSQQXDMMJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(2-methylquinolin-5-yl)-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 1-cyclohexyl-3-(2-methylquinolin-5-yl)-1-(pyridin-3-ylmethyl)urea
• 别名: N-cyclohexyl-N'-(2-methylquinolin-5-yl)-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.647756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7605834
• LogD (pH = 7.4): 3.9176316
• Log P: 3.919859
• 摩尔折射率: 111.3738 cm^3
• 极化性: 43.76644 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4