2-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 831137
• 分子式: C15H10N4O2S
• 平均质量: 310.3305
• 单一同位素质量: 310.05244658
• SMILES: c12c(=O)n(cnc1ccs2)Cc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=c1[nH]c(nc2c1cccc2)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C15H10N4O2S/c20-14-9-3-1-2-4-10(9)17-12(18-14)7-19-8-16-11-5-6-22-13(11)15(19)21/h1-6,8H,7H2,(H,17,18,20)
• InChIKey: VOGHTNQDHMOMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({4-oxothieno[3,2-d]pyrimidin-3-yl}methyl)-3H-quinazolin-4-one
• 别名: 2-[(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.640836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3357741
• LogD (pH = 7.4): 1.333883
• Log P: 1.3360687
• 摩尔折射率: 85.5168 cm^3
• 极化性: 29.820034 Å^3
• 极化表面积: 74.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.98
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 2