N-[1-(3,5-difluorophenyl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 445725
• 分子式: C14H13F2N3O
• 平均质量: 277.2693264
• 单一同位素质量: 277.10266849
• SMILES: C(=O)(c1c(ncnc1)C)NC(c1cc(cc(c1)F)F)C
• Canonical SMILES: Fc1cc(cc(c1)F)C(NC(=O)c1cncnc1C)C
• InChI: InChI=1S/C14H13F2N3O/c1-8(10-3-11(15)5-12(16)4-10)19-14(20)13-6-17-7-18-9(13)2/h3-8H,1-2H3,(H,19,20)
• InChIKey: ZSHPHZUQCNZAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)ethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.273298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6818513
• LogD (pH = 7.4): 1.6818732
• Log P: 1.681874
• 摩尔折射率: 70.7531 cm^3
• 极化性: 25.847025 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.83
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3