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

• ChemBase编号: 597110
• 分子式: C22H17N5O2S
• 平均质量: 415.46768
• 单一同位素质量: 415.11029581
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: Cc1ccccc1c1nc2n(c1)c(cs2)C(=O)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H17N5O2S/c1-13-6-2-3-7-14(13)17-11-27-18(12-30-22(27)25-17)21(29)23-10-19-24-16-9-5-4-8-15(16)20(28)26-19/h2-9,11-12H,10H2,1H3,(H,23,29)(H,24,26,28)
• InChIKey: WBXONMRXLVFCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylphenyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methylphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methylphenyl)-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.65309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.806812
• LogD (pH = 7.4): 2.8067176
• Log P: 2.8088348
• 摩尔折射率: 128.0012 cm^3
• 极化性: 43.618748 Å^3
• 极化表面积: 87.86 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: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -6.4
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4