N-({3-methyl-7-[4-(2-methylpropyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 556126
• 分子式: C27H31N5O2S
• 平均质量: 489.63234
• 单一同位素质量: 489.21984626
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)Cc2c(c(CNC(=O)CSc3ncccn3)c(nc2)C)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CSc1ncccn1)C)C
• InChI: InChI=1S/C27H31N5O2S/c1-18(2)13-20-5-7-21(8-6-20)26(34)32-12-9-23-22(16-32)14-30-19(3)24(23)15-31-25(33)17-35-27-28-10-4-11-29-27/h4-8,10-11,14,18H,9,12-13,15-17H2,1-3H3,(H,31,33)
• InChIKey: HMHQREXSOUDERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[4-(2-methylpropyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-({3-methyl-7-[4-(2-methylpropyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[7-(4-isobutylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.525445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1593468
• LogD (pH = 7.4): 3.3275502
• Log P: 3.3302243
• 摩尔折射率: 141.0113 cm^3
• 极化性: 53.31173 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.5
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7