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

• ChemBase编号: 379723
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(scc1CCNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)N
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C18H20N4OS/c1-3-12-4-5-16-14(9-12)15(8-11(2)21-16)17(23)20-7-6-13-10-24-18(19)22-13/h4-5,8-10H,3,6-7H2,1-2H3,(H2,19,22)(H,20,23)
• InChIKey: FJZPWWKMXJIIHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1912985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7871025
• LogD (pH = 7.4): 2.8507829
• Log P: 2.8516517
• 摩尔折射率: 96.36 cm^3
• 极化性: 37.32425 Å^3
• 极化表面积: 80.9 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: 2
• Log P: 2.58
• LOG S: -3.89
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5