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

• ChemBase编号: 377001
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)/C=C/c4ccccc4)c(nc3)C)CC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C26H28N4O2/c1-17-13-18(2)29-25(17)26(32)30-12-11-22-21(16-30)14-27-19(3)23(22)15-28-24(31)10-9-20-7-5-4-6-8-20/h4-10,13-14,29H,11-12,15-16H2,1-3H3,(H,28,31)/b10-9+
• InChIKey: OPGAXCJCUSWFPQ-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.839821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.795418
• LogD (pH = 7.4): 2.9635396
• Log P: 2.9662125
• 摩尔折射率: 128.4472 cm^3
• 极化性: 47.647366 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: 3.47
• LOG S: -7.32
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5