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

• ChemBase编号: 479344
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c(n2c(n1)scc2)CN(C(C)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(C)C)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H26N4OS/c1-15(2)23(4)14-17-18(21-20-24(17)12-13-26-20)19(25)22(3)11-10-16-8-6-5-7-9-16/h5-9,12-13,15H,10-11,14H2,1-4H3
• InChIKey: GWVRITRGQFGPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl(propan-2-yl)amino]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[isopropyl(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[isopropyl(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: 0
• LogD (pH = 5.5): 0.70080066
• LogD (pH = 7.4): 2.4594302
• Log P: 3.1250086
• 摩尔折射率: 118.9674 cm^3
• 极化性: 40.66023 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.09
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7