N-[1-(dimethylamino)-2-methylpropan-2-yl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 626705
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n12c(C(=O)NC(CN(C)C)(C)C)csc1nc(c2)c1ccccc1
• Canonical SMILES: CN(CC(NC(=O)c1csc2n1cc(n2)c1ccccc1)(C)C)C
• InChI: InChI=1S/C18H22N4OS/c1-18(2,12-21(3)4)20-16(23)15-11-24-17-19-14(10-22(15)17)13-8-6-5-7-9-13/h5-11H,12H2,1-4H3,(H,20,23)
• InChIKey: GZWAKYXCRXBFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethylamino)-2-methylpropan-2-yl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[1-(dimethylamino)-2-methylpropan-2-yl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-1,1-dimethylethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.234526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64701855
• LogD (pH = 7.4): 0.964944
• Log P: 2.5364401
• 摩尔折射率: 109.2053 cm^3
• 极化性: 38.340405 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.69
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5