2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 569069
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)Cc2n3c(=NCC3)sc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(n1C)cccc2)Cc1csc2=NCCn12
• InChI: InChI=1S/C19H21N5OS/c1-22-15-6-3-2-5-14(15)21-18(22)16-7-4-9-24(16)17(25)11-13-12-26-19-20-8-10-23(13)19/h2-3,5-6,12,16H,4,7-11H2,1H3
• InChIKey: WCWWFNFJWVAXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-2-pyrrolidinyl]-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80367935
• LogD (pH = 7.4): 1.4970093
• Log P: 1.5159627
• 摩尔折射率: 103.7142 cm^3
• 极化性: 40.39155 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 3