N-({3-methyl-7-[4-(thiophen-2-yl)butanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 626529
• 分子式: C27H28N4O2S
• 平均质量: 472.60182
• 单一同位素质量: 472.19329716
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCc1c2c(CN(C(=O)CCCc3sccc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cc2c([nH]1)cccc2)C)CCCc1cccs1
• InChI: InChI=1S/C27H28N4O2S/c1-18-23(16-29-27(33)25-14-19-6-2-3-9-24(19)30-25)22-11-12-31(17-20(22)15-28-18)26(32)10-4-7-21-8-5-13-34-21/h2-3,5-6,8-9,13-15,30H,4,7,10-12,16-17H2,1H3,(H,29,33)
• InChIKey: PWZSJFMFTAUPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[4-(thiophen-2-yl)butanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({3-methyl-7-[4-(thiophen-2-yl)butanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-({3-methyl-7-[4-(2-thienyl)butanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.362385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3782158
• LogD (pH = 7.4): 3.546357
• Log P: 3.5490344
• 摩尔折射率: 135.1356 cm^3
• 极化性: 52.276367 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -7.33
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7