(2E)-N-({3-methyl-7-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide

• ChemBase编号: 594953
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: N1(C(=O)Cc2cn(cc2)C)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccn(c1)C)/C=C/c1ccccc1
• InChI: InChI=1S/C26H28N4O2/c1-19-24(16-28-25(31)9-8-20-6-4-3-5-7-20)23-11-13-30(18-22(23)15-27-19)26(32)14-21-10-12-29(2)17-21/h3-10,12,15,17H,11,13-14,16,18H2,1-2H3,(H,28,31)/b9-8+
• InChIKey: GOAJHKCDKAATHP-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({3-methyl-7-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-({3-methyl-7-[2-(1-methylpyrrol-3-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• 别名: (2E)-N-({3-methyl-7-[(1-methyl-1H-pyrrol-3-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 15.347666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3662503
• LogD (pH = 7.4): 2.534397
• Log P: 2.5370703
• 摩尔折射率: 127.3269 cm^3
• 极化性: 47.9346 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -6.59
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6