5-methyl-3-(oxan-4-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 641774
• 分子式: C13H16N2O2S
• 平均质量: 264.34334
• 单一同位素质量: 264.09324876
• SMILES: c12c(=O)n(cnc1scc2C)CC1CCOCC1
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)CC1CCOCC1
• InChI: InChI=1S/C13H16N2O2S/c1-9-7-18-12-11(9)13(16)15(8-14-12)6-10-2-4-17-5-3-10/h7-8,10H,2-6H2,1H3
• InChIKey: JGPDSBYQLSESDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(oxan-4-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-3-(oxan-4-ylmethyl)thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-3-(tetrahydro-2H-pyran-4-ylmethyl)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): 1.8289593
• LogD (pH = 7.4): 1.8300501
• Log P: 1.830064
• 摩尔折射率: 72.3965 cm^3
• 极化性: 26.479757 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.04
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 2