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

• ChemBase编号: 407976
• 分子式: C16H12N4O2S
• 平均质量: 324.35708
• 单一同位素质量: 324.06809664
• SMILES: c12c(ncn(c1=O)Cc1cc(no1)c1ncccc1)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(cn2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C16H12N4O2S/c1-10-6-12-15(23-10)18-9-20(16(12)21)8-11-7-14(19-22-11)13-4-2-3-5-17-13/h2-7,9H,8H2,1H3
• InChIKey: UDWUUGOIDNHVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-one
• 别名: 6-methyl-3-[(3-pyridin-2-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): 2.7508092
• LogD (pH = 7.4): 2.7509875
• Log P: 2.75099
• 摩尔折射率: 87.2855 cm^3
• 极化性: 32.920895 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: 1.54
• LOG S: -2.88
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3