2-fluoro-N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase编号: 571751
• 分子式: C23H23FN4O2S2
• 平均质量: 470.5827232
• 单一同位素质量: 470.12464622
• SMILES: N1(C(=O)CSc2nc(cs2)C)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)CSc1scc(n1)C
• InChI: InChI=1S/C23H23FN4O2S2/c1-14-12-31-23(27-14)32-13-21(29)28-8-7-17-16(11-28)9-25-15(2)19(17)10-26-22(30)18-5-3-4-6-20(18)24/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H,26,30)
• InChIKey: VQLXFGBCXQNXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 2-fluoro-N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 2-fluoro-N-[(3-methyl-7-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.173992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3316271
• LogD (pH = 7.4): 2.4998112
• Log P: 2.5024855
• 摩尔折射率: 125.0988 cm^3
• 极化性: 47.06516 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: 2.27
• LOG S: -6.5
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6