N-methyl-N-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 700694
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(c(n2c(n1)scc2)CN1CCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCCC1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-22(12-9-16-7-3-2-4-8-16)19(25)18-17(15-23-10-5-6-11-23)24-13-14-26-20(24)21-18/h2-4,7-8,13-14H,5-6,9-12,15H2,1H3
• InChIKey: UUHOPKQLQGTXCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8429053
• LogD (pH = 7.4): 2.446121
• Log P: 2.7574232
• 摩尔折射率: 117.341 cm^3
• 极化性: 39.933224 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.51
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6