2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 737872
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: n1c(c2c(nc1SCC(=O)N(Cc1nccnc1)C)cccc2)O
• Canonical SMILES: O=C(N(Cc1cnccn1)C)CSc1nc(O)c2c(n1)cccc2
• InChI: InChI=1S/C16H15N5O2S/c1-21(9-11-8-17-6-7-18-11)14(22)10-24-16-19-13-5-3-2-4-12(13)15(23)20-16/h2-8H,9-10H2,1H3,(H,19,20,23)
• InChIKey: GBVADSFYZKAMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• 别名: 2-[(4-hydroxy-2-quinazolinyl)thio]-N-methyl-N-(2-pyrazinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.363393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.200602
• LogD (pH = 7.4): 1.2006122
• Log P: 1.200617
• 摩尔折射率: 91.4242 cm^3
• 极化性: 36.112083 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.28
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5