3-[2-(2-hydroxyethoxy)ethyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 412113
• 分子式: C11H14N2O3S
• 平均质量: 254.30546
• 单一同位素质量: 254.07251332
• SMILES: c12c(ncn(c1=O)CCOCCO)sc(c2)C
• Canonical SMILES: Cc1cc2c(s1)ncn(c2=O)CCOCCO
• InChI: InChI=1S/C11H14N2O3S/c1-8-6-9-10(17-8)12-7-13(11(9)15)2-4-16-5-3-14/h6-7,14H,2-5H2,1H3
• InChIKey: GZGFOVANKVFGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyethoxy)ethyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(2-hydroxyethoxy)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[2-(2-hydroxyethoxy)ethyl]-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80307764
• LogD (pH = 7.4): 0.803632
• Log P: 0.80363905
• 摩尔折射率: 66.4539 cm^3
• 极化性: 24.211592 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.65
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5