(2E)-N-{[3-methyl-7-(quinoxaline-6-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 448498
• 分子式: C26H23N5O2S
• 平均质量: 469.55812
• 单一同位素质量: 469.157246
• SMILES: N1(C(=O)c2cc3nccnc3cc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C26H23N5O2S/c1-17-22(15-30-25(32)7-5-20-3-2-12-34-20)21-8-11-31(16-19(21)14-29-17)26(33)18-4-6-23-24(13-18)28-10-9-27-23/h2-7,9-10,12-14H,8,11,15-16H2,1H3,(H,30,32)/b7-5+
• InChIKey: ZNYPBFKVYGXRIM-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[3-methyl-7-(quinoxaline-6-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[3-methyl-7-(quinoxaline-6-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{[3-methyl-7-(6-quinoxalinylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.061786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3212452
• LogD (pH = 7.4): 2.4893854
• Log P: 2.4920585
• 摩尔折射率: 131.9023 cm^3
• 极化性: 50.786625 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.65
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5