3-(3-hydroxy-2,2-dimethylpropyl)-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 564989
• 分子式: C12H16N2O2S
• 平均质量: 252.33264
• 单一同位素质量: 252.09324876
• SMILES: c12c(ncn(c1=O)CC(CO)(C)C)c(cs2)C
• Canonical SMILES: OCC(Cn1cnc2c(c1=O)scc2C)(C)C
• InChI: InChI=1S/C12H16N2O2S/c1-8-4-17-10-9(8)13-7-14(11(10)16)5-12(2,3)6-15/h4,7,15H,5-6H2,1-3H3
• InChIKey: WQVUSRWMMXSNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-2,2-dimethylpropyl)-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-(3-hydroxy-2,2-dimethylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-(3-hydroxy-2,2-dimethylpropyl)-7-methylthieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.086711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7155509
• LogD (pH = 7.4): 1.7162446
• Log P: 1.7162535
• 摩尔折射率: 69.6442 cm^3
• 极化性: 25.286898 Å^3
• 极化表面积: 52.9 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.14
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3