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

• ChemBase编号: 696437
• 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)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: CN(CC(NC(=O)c1csc2n1cc(n2)c1ccccc1C)C)C
• InChI: InChI=1S/C18H22N4OS/c1-12-7-5-6-8-14(12)15-10-22-16(11-24-18(22)20-15)17(23)19-13(2)9-21(3)4/h5-8,10-11,13H,9H2,1-4H3,(H,19,23)
• InChIKey: JUDLPTITMDQOLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27297777
• LogD (pH = 7.4): 1.4272776
• Log P: 2.769285
• 摩尔折射率: 109.6083 cm^3
• 极化性: 38.26206 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: 3.61
• LOG S: -4.78
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5