4,6-dimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 736196
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C13H16N4O2S/c1-7-6-8(2)15-13(19)11(7)12(18)14-5-4-10-17-16-9(3)20-10/h6H,4-5H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: LJPOKCQRHIXIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.03481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.60096866
• LogD (pH = 7.4): -0.6010537
• Log P: -0.6009645
• 摩尔折射率: 79.3505 cm^3
• 极化性: 28.70004 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.25
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4