3-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 403339
• 分子式: C15H10N4O2S
• 平均质量: 310.3305
• 单一同位素质量: 310.05244658
• SMILES: c12c(=O)n(cnc1ccs2)Cc1cc(no1)c1cnccc1
• Canonical SMILES: O=c1n(cnc2c1scc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C15H10N4O2S/c20-15-14-12(3-5-22-14)17-9-19(15)8-11-6-13(18-21-11)10-2-1-4-16-7-10/h1-7,9H,8H2
• InChIKey: AZLVDPWEKJEQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}thieno[3,2-d]pyrimidin-4-one
• 别名: 3-[(3-pyridin-3-ylisoxazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6696271
• LogD (pH = 7.4): 1.6855149
• Log P: 1.6857221
• 摩尔折射率: 83.2254 cm^3
• 极化性: 31.150568 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.17
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3