6-(dimethylamino)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)pyridine-3-carboxamide

• ChemBase编号: 858870
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: S1(=O)(=O)CC(NC(=O)c2cnc(N(C)C)cc2)C=C1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H15N3O3S/c1-15(2)11-4-3-9(7-13-11)12(16)14-10-5-6-19(17,18)8-10/h3-7,10H,8H2,1-2H3,(H,14,16)
• InChIKey: OGCJTROPOZRXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.644711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47378814
• LogD (pH = 7.4): -0.37282515
• Log P: -0.37136048
• 摩尔折射率: 73.0794 cm^3
• 极化性: 27.722528 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.74
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3