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

• ChemBase编号: 851878
• 分子式: C12H14N4O2S2
• 平均质量: 310.39516
• 单一同位素质量: 310.05581771
• SMILES: s1c(nnc1C)SCCCNC(=O)c1[nH]c(=O)ccc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C12H14N4O2S2/c1-8-15-16-12(20-8)19-7-3-6-13-11(18)9-4-2-5-10(17)14-9/h2,4-5H,3,6-7H2,1H3,(H,13,18)(H,14,17)
• InChIKey: NFDXZZUAEOOYAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.576431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.029667169
• LogD (pH = 7.4): 0.027148644
• Log P: 0.029702457
• 摩尔折射率: 83.0772 cm^3
• 极化性: 29.955502 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.35
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6