2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 823100
• 分子式: C18H14N6O2S
• 平均质量: 378.40776
• 单一同位素质量: 378.08989472
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C18H14N6O2S/c25-16(9-24-11-22-14-4-2-1-3-13(14)18(24)26)21-7-12-10-27-17(23-12)15-8-19-5-6-20-15/h1-6,8,10-11H,7,9H2,(H,21,25)
• InChIKey: AQXKJHFEEDABOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(4-oxoquinazolin-3-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(4-oxo-3(4H)-quinazolinyl)-N-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.773171
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28200984
• LogD (pH = 7.4): 0.28313214
• Log P: 0.28314814
• 摩尔折射率: 110.3142 cm^3
• 极化性: 37.636143 Å^3
• 极化表面积: 100.44 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: 0.8
• LOG S: -2.64
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 5