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

• ChemBase编号: 321347
• 分子式: C22H23N5O2S2
• 平均质量: 453.58032
• 单一同位素质量: 453.129317
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4c(SC)cccc4)c(nc3)C)CC2)c(nns1)C
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C22H23N5O2S2/c1-13-18(11-24-21(28)17-6-4-5-7-19(17)30-3)16-8-9-27(12-15(16)10-23-13)22(29)20-14(2)25-26-31-20/h4-7,10H,8-9,11-12H2,1-3H3,(H,24,28)
• InChIKey: ALBNCLQHQHEBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[3-methyl-7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-({3-methyl-7-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-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): 2.058057
• LogD (pH = 7.4): 2.2261786
• Log P: 2.2288513
• 摩尔折射率: 125.3068 cm^3
• 极化性: 46.31072 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: 1.09
• LOG S: -5.81
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4