1-(2-{[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 578165
• 分子式: C15H14FN5O
• 平均质量: 299.3029632
• 单一同位素质量: 299.11823831
• SMILES: n1c([nH]c2c1cc(cc2)F)CNc1nc(c(cn1)C(=O)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C15H14FN5O/c1-8-11(9(2)22)6-17-15(19-8)18-7-14-20-12-4-3-10(16)5-13(12)21-14/h3-6H,7H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: SPXIIXDHKKAZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[(5-fluoro-1H-benzimidazol-2-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 11.535984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98697275
• LogD (pH = 7.4): 1.1149687
• Log P: 1.116917
• 摩尔折射率: 80.9229 cm^3
• 极化性: 30.599098 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.71
• LOG S: -2.67
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4