6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methyl-3-phenyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 367344
• 分子式: C21H18N4O2S
• 平均质量: 390.45822
• 单一同位素质量: 390.11504684
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(n(c(=O)c(c2)c2ccccc2)C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCc2c(C1)cc(c(=O)n2C)c1ccccc1
• InChI: InChI=1S/C21H18N4O2S/c1-23-18-7-8-24(20(27)17-13-25-9-10-28-21(25)22-17)12-15(18)11-16(19(23)26)14-5-3-2-4-6-14/h2-6,9-11,13H,7-8,12H2,1H3
• InChIKey: CZIGDKXFJFHSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methyl-3-phenyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methyl-3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1-methyl-3-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6005548
• LogD (pH = 7.4): 1.6005856
• Log P: 1.6005859
• 摩尔折射率: 121.1686 cm^3
• 极化性: 40.332996 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.79
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 2