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

• ChemBase编号: 780841
• 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)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1nsnc1
• InChI: InChI=1S/C21H21N5O2S2/c1-14-18(10-23-20(27)13-29-16-5-3-2-4-6-16)17-7-8-26(12-15(17)9-22-14)21(28)19-11-24-30-25-19/h2-6,9,11H,7-8,10,12-13H2,1H3,(H,23,27)
• InChIKey: GCJXTKOROICYQQ-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-(phenylsulfanyl)acetamide
• 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-(phenylsulfanyl)acetamide
• 别名: N-{[3-methyl-7-(1,2,5-thiadiazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.2961035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4828616
• LogD (pH = 7.4): 1.6509994
• Log P: 1.6536727
• 摩尔折射率: 120.0134 cm^3
• 极化性: 44.775246 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.72
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6