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

• ChemBase编号: 696382
• 分子式: C25H24N4O2S
• 平均质量: 444.54866
• 单一同位素质量: 444.16199703
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C25H24N4O2S/c1-16-22(13-28-24(30)10-17-6-9-32-15-17)21-5-8-29(14-20(21)12-27-16)25(31)19-3-2-18-4-7-26-23(18)11-19/h2-4,6-7,9,11-12,15,26H,5,8,10,13-14H2,1H3,(H,28,30)
• InChIKey: KCRJSZYFLWRLKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1H-indole-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-(1H-indole-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-(1H-indol-6-ylcarbonyl)-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: 14.737297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4366431
• LogD (pH = 7.4): 2.604783
• Log P: 2.6074564
• 摩尔折射率: 126.118 cm^3
• 极化性: 48.584274 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: 2.55
• LOG S: -6.14
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5