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

• ChemBase编号: 625597
• 分子式: C24H23N5O2
• 平均质量: 413.47172
• 单一同位素质量: 413.185175
• SMILES: N1(C(=O)c2nccnc2)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C24H23N5O2/c1-17-21(14-28-23(30)8-7-18-5-3-2-4-6-18)20-9-12-29(16-19(20)13-27-17)24(31)22-15-25-10-11-26-22/h2-8,10-11,13,15H,9,12,14,16H2,1H3,(H,28,30)/b8-7+
• InChIKey: KPGDWVOSNWLUHU-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[3-methyl-7-(pyrazine-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-{[3-methyl-7-(pyrazine-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• 别名: (2E)-N-{[3-methyl-7-(2-pyrazinylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 14.919816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0330557
• LogD (pH = 7.4): 1.2011772
• Log P: 1.2038502
• 摩尔折射率: 118.9342 cm^3
• 极化性: 44.622833 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: 1.4
• LOG S: -5.48
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5