6-ethyl-3-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 532892
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c12c(ncn(c1=O)CC(c1n(ccn1)C)O)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)CC(c1nccn1C)O
• InChI: InChI=1S/C14H16N4O2S/c1-3-9-6-10-13(21-9)16-8-18(14(10)20)7-11(19)12-15-4-5-17(12)2/h4-6,8,11,19H,3,7H2,1-2H3
• InChIKey: XGERPKDYLXSORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-ethyl-3-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 6-ethyl-3-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.167572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0582273
• LogD (pH = 7.4): 1.4023684
• Log P: 1.4099852
• 摩尔折射率: 81.4708 cm^3
• 极化性: 29.811954 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.93
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4