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

• ChemBase编号: 430861
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c2c(NC(=O)NCCC3N(CCC3)C)cccc2ccc1C
• Canonical SMILES: O=C(Nc1cccc2c1nc(C)cc2)NCCC1CCCN1C
• InChI: InChI=1S/C18H24N4O/c1-13-8-9-14-5-3-7-16(17(14)20-13)21-18(23)19-11-10-15-6-4-12-22(15)2/h3,5,7-9,15H,4,6,10-12H2,1-2H3,(H2,19,21,23)
• InChIKey: DWOOLXOQHNBWNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.888464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4066626
• LogD (pH = 7.4): 0.031816658
• Log P: 1.9342804
• 摩尔折射率: 93.1029 cm^3
• 极化性: 36.592052 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: 3.37
• LOG S: -4.36
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4