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

• ChemBase编号: 819570
• 分子式: C23H25N5OS
• 平均质量: 419.5425
• 单一同位素质量: 419.17798145
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1cnccc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)Cc1cccnc1
• InChI: InChI=1S/C23H25N5OS/c1-26(16-19-9-6-11-24-15-19)17-20-21(25-23-28(20)13-14-30-23)22(29)27(2)12-10-18-7-4-3-5-8-18/h3-9,11,13-15H,10,12,16-17H2,1-2H3
• InChIKey: HXKDGRKWFQMKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-{[methyl(3-pyridinylmethyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6008391
• LogD (pH = 7.4): 2.773424
• Log P: 2.8584263
• 摩尔折射率: 132.2557 cm^3
• 极化性: 45.669823 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.56
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 8