2-(dimethylamino)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 487140
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C17H19FN6O/c1-10-12(8-19-17(20-10)23(2)3)16(25)24(4)9-15-21-13-6-5-11(18)7-14(13)22-15/h5-8H,9H2,1-4H3,(H,21,22)
• InChIKey: BYKPGRBFZVQQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,4-dimethyl-5-pyrimidinecarboxamide

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): 1.3418434
• LogD (pH = 7.4): 1.4901536
• Log P: 1.4925276
• 摩尔折射率: 93.6267 cm^3
• 极化性: 35.226837 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.87
• LOG S: -3.29
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4