N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 345125
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc(cs1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C18H20N4OS/c1-11-5-6-16-14(7-11)15(8-12(2)20-16)17(23)19-9-13-10-24-18(21-13)22(3)4/h5-8,10H,9H2,1-4H3,(H,19,23)
• InChIKey: RKWXRRMLMXOGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2,6-dimethylquinoline-4-carboxamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.993444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1011064
• LogD (pH = 7.4): 3.1069648
• Log P: 3.10704
• 摩尔折射率: 96.7878 cm^3
• 极化性: 37.32419 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.28
• LOG S: -3.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4