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

• ChemBase编号: 576630
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(Nc1cc2c(nccc2)cc1)NCCC1N(CCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cccn2)NCCC1CCCN1C
• InChI: InChI=1S/C17H22N4O/c1-21-11-3-5-15(21)8-10-19-17(22)20-14-6-7-16-13(12-14)4-2-9-18-16/h2,4,6-7,9,12,15H,3,5,8,10-11H2,1H3,(H2,19,20,22)
• InChIKey: GKEMPDRXVNCKRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.578318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5602661
• LogD (pH = 7.4): -0.09985979
• Log P: 1.8029102
• 摩尔折射率: 88.5114 cm^3
• 极化性: 34.822647 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 2.25
• LOG S: -3.3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4