1-(2-methylquinolin-6-yl)-3-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 403337
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c2c(cc(NC(=O)NCCN3CCCC3)cc2)ccc1C
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(n2)C)NCCN1CCCC1
• InChI: InChI=1S/C17H22N4O/c1-13-4-5-14-12-15(6-7-16(14)19-13)20-17(22)18-8-11-21-9-2-3-10-21/h4-7,12H,2-3,8-11H2,1H3,(H2,18,20,22)
• InChIKey: HPWIKCQXSKAVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylquinolin-6-yl)-3-[2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(2-methylquinolin-6-yl)-3-[2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-(2-methylquinolin-6-yl)-N'-(2-pyrrolidin-1-ylethyl)urea

理论计算性质

JChem

• 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
• Acid pKa: 13.571878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2024523
• LogD (pH = 7.4): 0.67234546
• Log P: 1.8145535
• 摩尔折射率: 88.5673 cm^3
• 极化性: 34.742046 Å^3

Provided by Chembridge

• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.74