1-(6-methoxyquinolin-8-yl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase编号: 425434
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(NC(=O)NCCC2N(CCC2)C)c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)NCCC2CCCN2C)c2c(c1)cccn2
• InChI: InChI=1S/C18H24N4O2/c1-22-10-4-6-14(22)7-9-20-18(23)21-16-12-15(24-2)11-13-5-3-8-19-17(13)16/h3,5,8,11-12,14H,4,6-7,9-10H2,1-2H3,(H2,20,21,23)
• InChIKey: ROPAXQQTKUGKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxyquinolin-8-yl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• IUPAC传统名: 1-(6-methoxyquinolin-8-yl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• 别名: N-(6-methoxyquinolin-8-yl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

理论计算性质

JChem

• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.674275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.68636
• LogD (pH = 7.4): -0.2570991
• Log P: 1.6452389
• 摩尔折射率: 94.9746 cm^3
• 极化性: 37.32711 Å^3

Provided by Chembridge

• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.41