N-({3-methyl-7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 694471
• 分子式: C26H26N4O2S
• 平均质量: 458.57524
• 单一同位素质量: 458.17764709
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N4O2S/c1-16-23(13-28-26(32)18-8-10-33-15-18)20-7-9-30(14-19(20)12-27-16)25(31)11-22-17(2)29-24-6-4-3-5-21(22)24/h3-6,8,10,12,15,29H,7,9,11,13-14H2,1-2H3,(H,28,32)
• InChIKey: WGUWDHQMSGBCCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.851314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6361985
• LogD (pH = 7.4): 2.8043444
• Log P: 2.8070178
• 摩尔折射率: 131.2677 cm^3
• 极化性: 50.35555 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: 4.29
• LOG S: -6.95
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5