1-(2-methylquinolin-5-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 603282
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(cs1)CNC(=O)Nc1c2c(nc(cc2)C)ccc1)N1CCCC1
• Canonical SMILES: O=C(Nc1cccc2c1ccc(n2)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H21N5OS/c1-13-7-8-15-16(21-13)5-4-6-17(15)23-18(25)20-11-14-12-26-19(22-14)24-9-2-3-10-24/h4-8,12H,2-3,9-11H2,1H3,(H2,20,23,25)
• InChIKey: JYECUBLKMVHMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylquinolin-5-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC传统名: 1-(2-methylquinolin-5-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• 别名: N-(2-methylquinolin-5-yl)-N'-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.802274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9647238
• LogD (pH = 7.4): 3.051706
• Log P: 3.0529406
• 摩尔折射率: 103.7489 cm^3
• 极化性: 39.853622 Å^3
• 极化表面积: 70.15 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: 1.5
• LOG S: -3.16
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4