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

• ChemBase编号: 324246
• 分子式: C25H28N4O2S2
• 平均质量: 480.64542
• 单一同位素质量: 480.16536816
• SMILES: N1(C(=O)CCc2c(ncs2)C)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C25H28N4O2S2/c1-16-21(13-27-25(31)20-6-4-5-7-23(20)32-3)19-10-11-29(14-18(19)12-26-16)24(30)9-8-22-17(2)28-15-33-22/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,27,31)
• InChIKey: LAHZUKYSHZJWCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5524879
• LogD (pH = 7.4): 2.720963
• Log P: 2.7236407
• 摩尔折射率: 135.0236 cm^3
• 极化性: 51.00473 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -6.36
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6