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

• ChemBase编号: 524202
• 分子式: C21H21ClN4OS2
• 平均质量: 445.00064
• 单一同位素质量: 444.08453099
• SMILES: c1(nc2n(c1CNCc1sc(cc1)Cl)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: Clc1ccc(s1)CNCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H21ClN4OS2/c1-25(10-9-15-5-3-2-4-6-15)20(27)19-17(26-11-12-28-21(26)24-19)14-23-13-16-7-8-18(22)29-16/h2-8,11-12,23H,9-10,13-14H2,1H3
• InChIKey: JUPBNLLJWMCDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-({[(5-chloro-2-thienyl)methyl]amino}methyl)-N-methyl-N-(2-phenylethyl)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: 1
• LogD (pH = 5.5): 2.6251173
• LogD (pH = 7.4): 4.1406283
• Log P: 4.3759727
• 摩尔折射率: 129.9725 cm^3
• 极化性: 45.335564 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.41
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 8