N-{[3-(difluoromethoxy)phenyl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 859365
• 分子式: C14H13F2N3O2
• 平均质量: 293.2687264
• 单一同位素质量: 293.09758311
• SMILES: c1(C(=O)NCc2cc(OC(F)F)ccc2)c(ncnc1)C
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)c1cncnc1C)F
• InChI: InChI=1S/C14H13F2N3O2/c1-9-12(7-17-8-19-9)13(20)18-6-10-3-2-4-11(5-10)21-14(15)16/h2-5,7-8,14H,6H2,1H3,(H,18,20)
• InChIKey: MAKWNKWEVNLIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(difluoromethoxy)phenyl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[3-(difluoromethoxy)phenyl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: N-[3-(difluoromethoxy)benzyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.196707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7489593
• LogD (pH = 7.4): 1.7489812
• Log P: 1.7489821
• 摩尔折射率: 72.3736 cm^3
• 极化性: 26.649681 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.61
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5