3-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 598367
• 分子式: C15H11FN4OS
• 平均质量: 314.3374432
• 单一同位素质量: 314.06376021
• SMILES: c12c(ncn(c1=O)Cc1nc3c([nH]1)ccc(c3)F)sc(c2)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)Cn1cnc2c(c1=O)cc(s2)C
• InChI: InChI=1S/C15H11FN4OS/c1-8-4-10-14(22-8)17-7-20(15(10)21)6-13-18-11-3-2-9(16)5-12(11)19-13/h2-5,7H,6H2,1H3,(H,18,19)
• InChIKey: VLCHOTXKRKPKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.535101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1681519
• LogD (pH = 7.4): 2.7493446
• Log P: 2.7673163
• 摩尔折射率: 82.1846 cm^3
• 极化性: 30.868841 Å^3
• 极化表面积: 61.35 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: 1
• Log P: 2.22
• LOG S: -3.39
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2