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

• ChemBase编号: 462395
• 分子式: C19H24N4OS2
• 平均质量: 388.55006
• 单一同位素质量: 388.13915341
• SMILES: c1(nc2n(c1CNCCSC)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CSCCNCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H24N4OS2/c1-22(10-8-15-6-4-3-5-7-15)18(24)17-16(14-20-9-12-25-2)23-11-13-26-19(23)21-17/h3-7,11,13,20H,8-10,12,14H2,1-2H3
• InChIKey: CRLVUXAGXOPFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[2-(methylsulfanyl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-({[2-(methylsulfanyl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-({[2-(methylthio)ethyl]amino}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): 0.17636882
• LogD (pH = 7.4): 1.906018
• Log P: 2.760947
• 摩尔折射率: 121.6312 cm^3
• 极化性: 41.88197 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.09
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 8