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

• ChemBase编号: 566865
• 分子式: C12H11N3O2S
• 平均质量: 261.29964
• 单一同位素质量: 261.05719761
• SMILES: c12c(=O)n(cnc1scc2C)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C12H11N3O2S/c1-7-5-18-11-10(7)12(16)15(6-13-11)4-9-3-8(2)17-14-9/h3,5-6H,4H2,1-2H3
• InChIKey: BKCGKOCUGPSRFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7781634
• LogD (pH = 7.4): 1.7783269
• Log P: 1.7783289
• 摩尔折射率: 69.7851 cm^3
• 极化性: 24.701458 Å^3
• 极化表面积: 58.7 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: 0
• Log P: 1.06
• LOG S: -2.01
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 2