N-[(3,4-difluorophenyl)methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 337192
• 分子式: C19H15F2N3O
• 平均质量: 339.3387064
• 单一同位素质量: 339.11831856
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H15F2N3O/c1-12-22-11-15(18(24-12)14-5-3-2-4-6-14)19(25)23-10-13-7-8-16(20)17(21)9-13/h2-9,11H,10H2,1H3,(H,23,25)
• InChIKey: AFSOTQNGRHTNPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-(3,4-difluorobenzyl)-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.981246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.631667
• LogD (pH = 7.4): 3.6318297
• Log P: 3.631832
• 摩尔折射率: 91.1314 cm^3
• 极化性: 34.8351 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.1
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4