6-(4-methylphenyl)-N-[(3-methylpyridin-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 643974
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: n12c(nc(c2)c2ccc(cc2)C)scc1C(=O)NCc1c(cncc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCc1ccncc1C
• InChI: InChI=1S/C20H18N4OS/c1-13-3-5-15(6-4-13)17-11-24-18(12-26-20(24)23-17)19(25)22-10-16-7-8-21-9-14(16)2/h3-9,11-12H,10H2,1-2H3,(H,22,25)
• InChIKey: APOWNDWTMFTXEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.964005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0769114
• LogD (pH = 7.4): 3.3489063
• Log P: 3.3542874
• 摩尔折射率: 114.6673 cm^3
• 极化性: 39.82449 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.17
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4