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

• ChemBase编号: 695719
• 分子式: C14H9FN4OS
• 平均质量: 300.3108632
• 单一同位素质量: 300.04811015
• SMILES: c12c(=O)n(cnc1ccs2)Cc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C14H9FN4OS/c15-8-1-2-9-11(5-8)18-12(17-9)6-19-7-16-10-3-4-21-13(10)14(19)20/h1-5,7H,6H2,(H,17,18)
• InChIKey: JKVIVLMUXUWZGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5350895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4888557
• LogD (pH = 7.4): 2.0699291
• Log P: 2.087899
• 摩尔折射率: 77.7525 cm^3
• 极化性: 29.107805 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: 1.72
• LOG S: -2.86
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2