2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 833035
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1c(c2c(nc1SCC(=O)NC(c1cn(nc1)C)C)cccc2)O
• Canonical SMILES: O=C(NC(c1cnn(c1)C)C)CSc1nc(O)c2c(n1)cccc2
• InChI: InChI=1S/C16H17N5O2S/c1-10(11-7-17-21(2)8-11)18-14(22)9-24-16-19-13-6-4-3-5-12(13)15(23)20-16/h3-8,10H,9H2,1-2H3,(H,18,22)(H,19,20,23)
• InChIKey: JKUUUZZIIXPEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[(4-hydroxyquinazolin-2-yl)thio]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.45
• LOG S: -2.09
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.1751602
• LogD (pH = 7.4): 2.175243
• Log P: 2.1752489
• 摩尔折射率: 104.6857 cm^3
• 极化性: 36.473434 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.3408375
• 质子受体: 5
• 质子供体: 2