N-{[3-methyl-7-(1,2,5-thiadiazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 451753
• 分子式: C21H21N5O2S2
• 平均质量: 439.55374
• 单一同位素质量: 439.11366694
• SMILES: N1(C(=O)c2nsnc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1nsnc1
• InChI: InChI=1S/C21H21N5O2S2/c1-13-17(10-23-20(27)16-5-3-4-6-19(16)29-2)15-7-8-26(12-14(15)9-22-13)21(28)18-11-24-30-25-18/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,23,27)
• InChIKey: PHRCHNKTRSSKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(1,2,5-thiadiazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[3-methyl-7-(1,2,5-thiadiazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[3-methyl-7-(1,2,5-thiadiazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.358018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9738129
• LogD (pH = 7.4): 2.1419332
• Log P: 2.144606
• 摩尔折射率: 121.0374 cm^3
• 极化性: 44.565502 Å^3
• 极化表面积: 88.08 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: 1
• Log P: 1.77
• LOG S: -5.45
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4