N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-methoxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 658572
• 分子式: C15H14FN5O2
• 平均质量: 315.3023632
• 单一同位素质量: 315.11315293
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)c1cnc(nc1)OC)C
• Canonical SMILES: COc1ncc(cn1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C15H14FN5O2/c1-21(14(22)9-6-17-15(23-2)18-7-9)8-13-19-11-4-3-10(16)5-12(11)20-13/h3-7H,8H2,1-2H3,(H,19,20)
• InChIKey: FFCHEBCAPNGYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-methoxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-2-methoxy-N-methylpyrimidine-5-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-methoxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9457256
• LogD (pH = 7.4): 1.0930804
• Log P: 1.0954423
• 摩尔折射率: 81.0698 cm^3
• 极化性: 31.196184 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.98
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4