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

• ChemBase编号: 571192
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: s1c(NC(=O)c2[nH]c(=O)ccc2)nnc1C(CCC)C
• Canonical SMILES: CC(c1nnc(s1)NC(=O)c1cccc(=O)[nH]1)CCC
• InChI: InChI=1S/C13H16N4O2S/c1-3-5-8(2)12-16-17-13(20-12)15-11(19)9-6-4-7-10(18)14-9/h4,6-8H,3,5H2,1-2H3,(H,14,18)(H,15,17,19)
• InChIKey: NPCOEOYNJHKQFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.82609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.793791
• LogD (pH = 7.4): 1.7923343
• Log P: 1.7938106
• 摩尔折射率: 81.2765 cm^3
• 极化性: 28.700964 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: 1.04
• LOG S: -2.22
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5