N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 454451
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)c1scnc1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)C1CC1)N(C)C
• InChI: InChI=1S/C20H22N4OS/c1-13-4-5-14-9-15(19(23(2)3)22-17(14)8-13)11-24(16-6-7-16)20(25)18-10-21-12-26-18/h4-5,8-10,12,16H,6-7,11H2,1-3H3
• InChIKey: FDXYXBRNAHVCMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0572696
• LogD (pH = 7.4): 3.610968
• Log P: 3.6260855
• 摩尔折射率: 105.4507 cm^3
• 极化性: 40.372078 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4