N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 452535
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n12c(nc(c2)c2ccc(cc2)C)scc1C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)C)(C)C)C
• InChI: InChI=1S/C20H26N4OS/c1-14-6-8-15(9-7-14)16-10-24-17(11-26-19(24)22-16)18(25)21-12-20(2,3)13-23(4)5/h6-11H,12-13H2,1-5H3,(H,21,25)
• InChIKey: LCRCKVZAIQIHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.011269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05174068
• LogD (pH = 7.4): 1.4709371
• Log P: 3.3843448
• 摩尔折射率: 118.8142 cm^3
• 极化性: 41.94811 Å^3
• 极化表面积: 49.64 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: 4.61
• LOG S: -4.77
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5