N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 625691
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C16H21N3O2S/c1-11-7-8-22-15(11)13(18(2)3)9-17-16(21)12-5-6-14(20)19(4)10-12/h5-8,10,13H,9H2,1-4H3,(H,17,21)
• InChIKey: HEBLJOWXWJHFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.525292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.373981
• LogD (pH = 7.4): 0.39892754
• Log P: 1.3215128
• 摩尔折射率: 89.8931 cm^3
• 极化性: 33.736446 Å^3
• 极化表面积: 52.65 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: 1.26
• LOG S: -2.61
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5