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

• ChemBase编号: 705424
• 分子式: C16H12N4O2S
• 平均质量: 324.35708
• 单一同位素质量: 324.06809664
• SMILES: c12c(=O)n(cnc1scc2C)Cc1cc(no1)c1cnccc1
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H12N4O2S/c1-10-8-23-15-14(10)16(21)20(9-18-15)7-12-5-13(19-22-12)11-3-2-4-17-6-11/h2-6,8-9H,7H2,1H3
• InChIKey: HWHFFUPXIXJBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-3-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-3-[(3-pyridin-3-ylisoxazol-5-yl)methyl]thieno[2,3-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): 2.2165692
• LogD (pH = 7.4): 2.2324924
• Log P: 2.2327
• 摩尔折射率: 87.6424 cm^3
• 极化性: 32.910618 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: 1.33
• LOG S: -2.7
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3