N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 688249
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccn(c1=O)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H23N3O2S/c1-13-7-8-14(23-13)12-20(11-10-18(2)3)17(22)15-6-5-9-19(4)16(15)21/h5-9H,10-12H2,1-4H3
• InChIKey: AMRPBLOWFXOCMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxopyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methyl-2-thienyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0838084
• LogD (pH = 7.4): 0.6716568
• Log P: 1.7700504
• 摩尔折射率: 95.2098 cm^3
• 极化性: 35.577705 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.49
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6