N-methyl-N-(2-phenylethyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 850921
• 分子式: C23H25N5OS2
• 平均质量: 451.6075
• 单一同位素质量: 451.15005245
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2nccs2)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCCC1c1nccs1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C23H25N5OS2/c1-26(12-9-17-6-3-2-4-7-17)22(29)20-19(28-13-15-31-23(28)25-20)16-27-11-5-8-18(27)21-24-10-14-30-21/h2-4,6-7,10,13-15,18H,5,8-9,11-12,16H2,1H3
• InChIKey: ZUGJHKGBGUOCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-(2-phenylethyl)-5-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8056405
• LogD (pH = 7.4): 3.4087982
• Log P: 3.4258118
• 摩尔折射率: 136.2343 cm^3
• 极化性: 47.31784 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.53
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7