1-cyclohexyl-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 328691
• 分子式: C23H24N4OS
• 平均质量: 404.52786
• 单一同位素质量: 404.16708241
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)c1cn2c(n1)scc2
• InChI: InChI=1S/C23H24N4OS/c28-22(19-14-26-12-13-29-23(26)25-19)27-11-10-17-16-8-4-5-9-18(16)24-20(17)21(27)15-6-2-1-3-7-15/h4-5,8-9,12-15,21,24H,1-3,6-7,10-11H2
• InChIKey: CDKCMPNSMMWVSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-cyclohexyl-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-cyclohexyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.434237
• LogD (pH = 7.4): 4.434268
• Log P: 4.4342685
• 摩尔折射率: 126.3136 cm^3
• 极化性: 44.717255 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.54
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2