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

• ChemBase编号: 388846
• 分子式: C23H24N4O2S2
• 平均质量: 452.59226
• 单一同位素质量: 452.13406803
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C23H24N4O2S2/c1-14-19(11-25-22(28)18-6-4-5-7-21(18)30-3)17-8-9-27(12-16(17)10-24-14)23(29)20-13-31-15(2)26-20/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,25,28)
• InChIKey: DSHXXFDOSCHIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[3-methyl-7-(2-methyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-({3-methyl-7-[(2-methyl-1,3-thiazol-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.373216
• LogD (pH = 7.4): 2.5413392
• Log P: 2.544012
• 摩尔折射率: 125.9103 cm^3
• 极化性: 47.132244 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.86
• LOG S: -6.25
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4