2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 608693
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]c2c(n1)c(C)ccc2)c1nc2n(c1)ccs2
• InChI: InChI=1S/C18H17N5OS/c1-11-4-2-5-12-15(11)21-16(19-12)14-6-3-7-23(14)17(24)13-10-22-8-9-25-18(22)20-13/h2,4-5,8-10,14H,3,6-7H2,1H3,(H,19,21)
• InChIKey: KLISVMCEIPXIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2-pyrrolidinyl]-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.903975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4915068
• LogD (pH = 7.4): 2.6888826
• Log P: 2.6921663
• 摩尔折射率: 107.1898 cm^3
• 极化性: 37.12349 Å^3
• 极化表面积: 66.29 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: 2.67
• LOG S: -5.15
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2