3-[2-(dimethylamino)ethyl]-3-ethyl-1-(quinolin-6-yl)urea

• ChemBase编号: 389518
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: C(=O)(Nc1cc2c(nccc2)cc1)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)cccn2)CCN(C)C
• InChI: InChI=1S/C16H22N4O/c1-4-20(11-10-19(2)3)16(21)18-14-7-8-15-13(12-14)6-5-9-17-15/h5-9,12H,4,10-11H2,1-3H3,(H,18,21)
• InChIKey: DOVAIHYQHGNFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-3-ethyl-1-(quinolin-6-yl)urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-3-ethyl-1-(quinolin-6-yl)urea
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-N'-quinolin-6-ylurea

理论计算性质

JChem

• Acid pKa: 13.407461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0311925
• LogD (pH = 7.4): 0.7598673
• Log P: 1.8578699
• 摩尔折射率: 86.0801 cm^3
• 极化性: 33.714046 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.01
• LOG S: -3.0
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5