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

• ChemBase编号: 618313
• 分子式: C26H26N4O2S
• 平均质量: 458.57524
• 单一同位素质量: 458.17764709
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N4O2S/c1-17-23(14-29-25(31)10-18-7-9-33-16-18)21-6-8-30(15-20(21)13-27-17)26(32)11-19-12-28-24-5-3-2-4-22(19)24/h2-5,7,9,12-13,16,28H,6,8,10-11,14-15H2,1H3,(H,29,31)
• InChIKey: HDNKHRNFOIWHJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.115624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4167845
• LogD (pH = 7.4): 2.584948
• Log P: 2.5876217
• 摩尔折射率: 130.1694 cm^3
• 极化性: 50.639362 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -6.11
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6