6-(2-chlorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 373220
• 分子式: C18H14ClN5OS
• 平均质量: 383.85466
• 单一同位素质量: 383.06075877
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C18H14ClN5OS/c1-11-6-21-12(7-20-11)8-22-17(25)16-10-26-18-23-15(9-24(16)18)13-4-2-3-5-14(13)19/h2-7,9-10H,8H2,1H3,(H,22,25)
• InChIKey: LIHSLYVVSVTFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-[(5-methyl-2-pyrazinyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.9252251
• LogD (pH = 7.4): 1.9266409
• Log P: 1.9266589
• 摩尔折射率: 111.3021 cm^3
• 极化性: 39.065674 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.801602
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.1
• LOG S: -6.07
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1