N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 665871
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)C)N(C)C)C2CC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C21H24N4OS/c1-13-5-6-15-10-16(20(24(3)4)23-18(15)9-13)11-25(17-7-8-17)21(26)19-12-27-14(2)22-19/h5-6,9-10,12,17H,7-8,11H2,1-4H3
• InChIKey: PJXOIBRDQOHYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4337487
• LogD (pH = 7.4): 3.987444
• Log P: 4.002561
• 摩尔折射率: 109.7353 cm^3
• 极化性: 42.12745 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: 3.86
• LOG S: -4.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4