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

• ChemBase编号: 672057
• 分子式: C13H16N4O2S2
• 平均质量: 324.42174
• 单一同位素质量: 324.07146777
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C13H16N4O2S2/c1-7-6-8(2)15-12(19)10(7)11(18)14-4-5-20-13-17-16-9(3)21-13/h6H,4-5H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: HCFFFYZLFSRKLR-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)sulfanyl]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)sulfanyl]ethyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21888213
• LogD (pH = 7.4): 0.2187966
• Log P: 0.21888582
• 摩尔折射率: 87.2359 cm^3
• 极化性: 31.783365 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: 0.9
• LOG S: -2.33
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5