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

• ChemBase编号: 315372
• 分子式: C18H21FN4OS
• 平均质量: 360.4489432
• 单一同位素质量: 360.14201053
• SMILES: n12c(C(=O)NC(CN(C)C)(C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: CN(CC(NC(=O)c1csc2n1cc(n2)c1cccc(c1)F)(C)C)C
• InChI: InChI=1S/C18H21FN4OS/c1-18(2,11-22(3)4)21-16(24)15-10-25-17-20-14(9-23(15)17)12-6-5-7-13(19)8-12/h5-10H,11H2,1-4H3,(H,21,24)
• InChIKey: NMROBKPZCLDUED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.228513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5042836
• LogD (pH = 7.4): 1.1076463
• Log P: 2.679142
• 摩尔折射率: 109.4217 cm^3
• 极化性: 37.99863 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: 3.52
• LOG S: -4.83
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5