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

• ChemBase编号: 832784
• 分子式: C22H21N5O2S
• 平均质量: 419.49944
• 单一同位素质量: 419.14159594
• SMILES: N1(C(=O)c2nsnc2)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1nsnc1
• InChI: InChI=1S/C22H21N5O2S/c1-15-19(12-24-21(28)8-7-16-5-3-2-4-6-16)18-9-10-27(14-17(18)11-23-15)22(29)20-13-25-30-26-20/h2-8,11,13H,9-10,12,14H2,1H3,(H,24,28)/b8-7+
• InChIKey: WCSYJHNZLLMTRS-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.556448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8508524
• LogD (pH = 7.4): 2.0189738
• Log P: 2.0216465
• 摩尔折射率: 118.0242 cm^3
• 极化性: 43.385307 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: 2.59
• LOG S: -5.61
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5