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

• ChemBase编号: 336062
• 分子式: C29H30N4O2S
• 平均质量: 498.6391
• 单一同位素质量: 498.20894722
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C29H30N4O2S/c1-17-18(2)32-26-10-9-20(13-24(17)26)29(35)33-12-11-22-21(16-33)14-30-19(3)25(22)15-31-28(34)23-7-5-6-8-27(23)36-4/h5-10,13-14,32H,11-12,15-16H2,1-4H3,(H,31,34)
• InChIKey: ISQLSYOVVGRIOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.357275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.017254
• LogD (pH = 7.4): 4.185376
• Log P: 4.188049
• 摩尔折射率: 147.9106 cm^3
• 极化性: 56.30418 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -8.06
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4