N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 326434
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(scc1CCNC(=O)c1c2c(nc(c1)C)ccc(c2)C)N
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C17H18N4OS/c1-10-3-4-15-13(7-10)14(8-11(2)20-15)16(22)19-6-5-12-9-23-17(18)21-12/h3-4,7-9H,5-6H2,1-2H3,(H2,18,21)(H,19,22)
• InChIKey: DDXWXRLROJVZPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.206178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3423703
• LogD (pH = 7.4): 2.406212
• Log P: 2.407083
• 摩尔折射率: 91.759 cm^3
• 极化性: 35.483204 Å^3
• 极化表面积: 80.9 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: 2
• Log P: 2.05
• LOG S: -3.33
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4