2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-[1-(3-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 521636
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(c2c(nc1SCC(=O)NC(c1ncccc1C)C)cccc2)O
• Canonical SMILES: O=C(NC(c1ncccc1C)C)CSc1nc(O)c2c(n1)cccc2
• InChI: InChI=1S/C18H18N4O2S/c1-11-6-5-9-19-16(11)12(2)20-15(23)10-25-18-21-14-8-4-3-7-13(14)17(24)22-18/h3-9,12H,10H2,1-2H3,(H,20,23)(H,21,22,24)
• InChIKey: PBALKQUACDIZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-[1-(3-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-[1-(3-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-[(4-hydroxyquinazolin-2-yl)thio]-N-[1-(3-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.2567215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2288089
• LogD (pH = 7.4): 3.2761517
• Log P: 3.276799
• 摩尔折射率: 98.2195 cm^3
• 极化性: 38.76879 Å^3
• 极化表面积: 88.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.73
• 极化表面积: 88.0 Å^2