5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 386628
• 分子式: C22H25N5S
• 平均质量: 391.5324
• 单一同位素质量: 391.18306683
• SMILES: c1(c2c(ncn2CCC2N(CCC2)C)c2ccccc2)n2c(nc1C)scc2
• Canonical SMILES: CN1CCCC1CCn1cnc(c1c1c(C)nc2n1ccs2)c1ccccc1
• InChI: InChI=1S/C22H25N5S/c1-16-20(27-13-14-28-22(27)24-16)21-19(17-7-4-3-5-8-17)23-15-26(21)12-10-18-9-6-11-25(18)2/h3-5,7-8,13-15,18H,6,9-12H2,1-2H3
• InChIKey: HAIBSWOAFVAONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenylimidazole
• 别名: 6-methyl-5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4518171
• LogD (pH = 7.4): 0.48473418
• Log P: 3.094299
• 摩尔折射率: 125.7065 cm^3
• 极化性: 46.097977 Å^3
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.32
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5