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

• ChemBase编号: 785772
• 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(c(c1)C)C)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C13H16N4O2S/c1-4-10-16-17-11(20-10)6-14-12(18)9-5-7(2)8(3)15-13(9)19/h5H,4,6H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: ZCFASMYFGFCNAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.98988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13744453
• LogD (pH = 7.4): -0.13754028
• Log P: -0.13744135
• 摩尔折射率: 79.278 cm^3
• 极化性: 28.70054 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: -0.1
• LOG S: -2.56
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4