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

• ChemBase编号: 524537
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nc(cs1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)N(C)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C19H22N4OS/c1-5-13-6-7-17-15(9-13)16(8-12(2)21-17)18(24)20-10-14-11-25-19(22-14)23(3)4/h6-9,11H,5,10H2,1-4H3,(H,20,24)
• InChIKey: YWJCCTHPXRNPLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.97821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5458345
• LogD (pH = 7.4): 3.5515356
• Log P: 3.5516088
• 摩尔折射率: 101.3888 cm^3
• 极化性: 39.16568 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.82
• LOG S: -4.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5