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

• ChemBase编号: 841382
• 分子式: C12H14N4O2S2
• 平均质量: 310.39516
• 单一同位素质量: 310.05581771
• SMILES: s1c(nnc1C)SCCNC(=O)c1cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C12H14N4O2S2/c1-7-5-9(6-10(17)14-7)11(18)13-3-4-19-12-16-15-8(2)20-12/h5-6H,3-4H2,1-2H3,(H,13,18)(H,14,17)
• InChIKey: KVKJLJPJSPUBIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.176669
• LogD (pH = 7.4): -0.17676899
• Log P: -0.17666467
• 摩尔折射率: 82.8788 cm^3
• 极化性: 29.955755 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.04
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5