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

• ChemBase编号: 361651
• 分子式: C25H27N5O2S2
• 平均质量: 493.64418
• 单一同位素质量: 493.16061713
• SMILES: c12=NCCn1c(CC(=O)N1Cc3c(c(CNC(=O)c4c(SC)cccc4)c(nc3)C)CC1)cs2
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C25H27N5O2S2/c1-16-21(13-28-24(32)20-5-3-4-6-22(20)33-2)19-7-9-29(14-17(19)12-27-16)23(31)11-18-15-34-25-26-8-10-30(18)25/h3-6,12,15H,7-11,13-14H2,1-2H3,(H,28,32)
• InChIKey: RWKRPUOWRSIFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.35802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8924609
• LogD (pH = 7.4): 1.6751852
• Log P: 1.6957011
• 摩尔折射率: 140.3845 cm^3
• 极化性: 52.496803 Å^3
• 极化表面积: 77.9 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: 1.12
• LOG S: -6.59
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 5