[(8-methoxyquinolin-5-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 621286
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(ncc(s1)CN(Cc1c2c(nccc2)c(cc1)OC)C)N1CCCC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C20H24N4OS/c1-23(14-16-12-22-20(26-16)24-10-3-4-11-24)13-15-7-8-18(25-2)19-17(15)6-5-9-21-19/h5-9,12H,3-4,10-11,13-14H2,1-2H3
• InChIKey: IUJAKSBBMGQYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxyquinolin-5-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: [(8-methoxyquinolin-5-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: 1-(8-methoxyquinolin-5-yl)-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99773455
• LogD (pH = 7.4): 2.7718496
• Log P: 3.6284227
• 摩尔折射率: 106.0332 cm^3
• 极化性: 41.653877 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.58
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6