N,N-dimethyl-6-(4-methylthiophen-3-yl)pyridine-2-carboxamide

• ChemBase编号: 529670
• 分子式: C13H14N2OS
• 平均质量: 246.32806
• 单一同位素质量: 246.08268408
• SMILES: c1(c2nc(C(=O)N(C)C)ccc2)c(csc1)C
• Canonical SMILES: O=C(c1cccc(n1)c1cscc1C)N(C)C
• InChI: InChI=1S/C13H14N2OS/c1-9-7-17-8-10(9)11-5-4-6-12(14-11)13(16)15(2)3/h4-8H,1-3H3
• InChIKey: JRCJNCXHMGYSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(4-methylthiophen-3-yl)pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-(4-methylthiophen-3-yl)pyridine-2-carboxamide
• 别名: N,N-dimethyl-6-(4-methyl-3-thienyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.766354
• LogD (pH = 7.4): 2.7663553
• Log P: 2.7663553
• 摩尔折射率: 69.3121 cm^3
• 极化性: 27.314606 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.35
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2