N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 616236
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c1(C(CNC(=O)c2c3c(nc(c2)C)c(ccc3)C)N(C)C)c(ccs1)C
• Canonical SMILES: Cc1cc(C(=O)NCC(c2sccc2C)N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H25N3OS/c1-13-7-6-8-16-17(11-15(3)23-19(13)16)21(25)22-12-18(24(4)5)20-14(2)9-10-26-20/h6-11,18H,12H2,1-5H3,(H,22,25)
• InChIKey: HGRYMLHBRNWJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.244975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3794585
• LogD (pH = 7.4): 3.1565568
• Log P: 4.079196
• 摩尔折射率: 107.8201 cm^3
• 极化性: 42.215305 Å^3
• 极化表面积: 45.23 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: 3.91
• LOG S: -5.22
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5