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

• ChemBase编号: 379843
• 分子式: C18H14F2N4O
• 平均质量: 340.3267664
• 单一同位素质量: 340.11356753
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C18H14F2N4O/c19-13-7-6-12(15(20)8-13)9-22-17(25)14-10-23-18(21)24-16(14)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,22,25)(H2,21,23,24)
• InChIKey: UWYVNYKRGWZOCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.424271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0156093
• LogD (pH = 7.4): 3.0168488
• Log P: 3.0168645
• 摩尔折射率: 91.1534 cm^3
• 极化性: 34.227444 Å^3
• 极化表面积: 80.9 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: 2
• Log P: 2.8
• LOG S: -4.07
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4