2-(dimethylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(4-methylthiophen-2-yl)pyridine-3-carboxamide

• ChemBase编号: 637367
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(c(C(=O)NCc2nonc2C)ccc(n1)c1scc(c1)C)N(C)C
• Canonical SMILES: Cc1csc(c1)c1ccc(c(n1)N(C)C)C(=O)NCc1nonc1C
• InChI: InChI=1S/C17H19N5O2S/c1-10-7-15(25-9-10)13-6-5-12(16(19-13)22(3)4)17(23)18-8-14-11(2)20-24-21-14/h5-7,9H,8H2,1-4H3,(H,18,23)
• InChIKey: CHJHAECEWUQGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(4-methylthiophen-2-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(4-methylthiophen-2-yl)pyridine-3-carboxamide
• 别名: 2-(dimethylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(4-methyl-2-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.792454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.377196
• LogD (pH = 7.4): 2.3821332
• Log P: 2.3821967
• 摩尔折射率: 98.3661 cm^3
• 极化性: 36.79261 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.39
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4