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

• ChemBase编号: 668411
• 分子式: C24H23FN4O2S2
• 平均质量: 482.5934232
• 单一同位素质量: 482.12464622
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2c(c(CNC(=O)/C=C/c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1ccccc1F)C
• InChI: InChI=1S/C24H23FN4O2S2/c1-15-19(12-27-22(30)8-7-16-5-3-4-6-20(16)25)18-9-10-29(13-17(18)11-26-15)23(31)21-14-33-24(28-21)32-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,27,30)/b8-7+
• InChIKey: PYUVXHDEBKLAMD-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2-fluorophenyl)-N-({3-methyl-7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(2-fluorophenyl)-N-({3-methyl-7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)prop-2-enamide
• 别名: (2E)-3-(2-fluorophenyl)-N-[(3-methyl-7-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acrylamide

理论计算性质

JChem

• Acid pKa: 14.197541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5823627
• LogD (pH = 7.4): 3.750484
• Log P: 3.753157
• 摩尔折射率: 130.905 cm^3
• 极化性: 48.81541 Å^3
• 极化表面积: 75.19 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: 3.48
• LOG S: -7.36
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5