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

• ChemBase编号: 334070
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: c1(c(snn1)CNC(=O)c1cc(=O)c(c[nH]1)OC)C(C)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C13H16N4O3S/c1-7(2)12-11(21-17-16-12)6-15-13(19)8-4-9(18)10(20-3)5-14-8/h4-5,7H,6H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: PQVKNNLXEPDGBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2812805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0045878
• LogD (pH = 7.4): 0.99925816
• Log P: 1.0046571
• 摩尔折射率: 80.8468 cm^3
• 极化性: 29.452341 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.5
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5