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

• ChemBase编号: 593694
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: N1(C(=O)CN2CCCC2)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)CN1CCCC1
• InChI: InChI=1S/C25H30N4O2/c1-19-23(16-27-24(30)10-9-20-7-3-2-4-8-20)22-11-14-29(17-21(22)15-26-19)25(31)18-28-12-5-6-13-28/h2-4,7-10,15H,5-6,11-14,16-18H2,1H3,(H,27,30)/b10-9+
• InChIKey: XBODUBMJBAEZAJ-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76935136
• LogD (pH = 7.4): 1.0825688
• Log P: 1.6964661
• 摩尔折射率: 123.9195 cm^3
• 极化性: 47.03838 Å^3
• 极化表面积: 65.54 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: 2.47
• LOG S: -4.43
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6