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

• ChemBase编号: 374625
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n12c(C(=O)NC(CN(C)C)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NC(CN(C)C)C
• InChI: InChI=1S/C18H22N4O2S/c1-12(9-21(2)3)19-17(23)15-11-25-18-20-14(10-22(15)18)13-7-5-6-8-16(13)24-4/h5-8,10-12H,9H2,1-4H3,(H,19,23)
• InChIKey: YZTZVNJCOYAZPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94378096
• LogD (pH = 7.4): 0.7561885
• Log P: 2.0981922
• 摩尔折射率: 111.0303 cm^3
• 极化性: 39.01763 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.22
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6