2-amino-N,6-dimethyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 715908
• 分子式: C15H15F3N4O
• 平均质量: 324.3010096
• 单一同位素质量: 324.11979578
• SMILES: c1(C(=O)N(Cc2c(C(F)(F)F)cccc2)C)nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C15H15F3N4O/c1-9-7-12(21-14(19)20-9)13(23)22(2)8-10-5-3-4-6-11(10)15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,20,21)
• InChIKey: KMLGNPLLQIMPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N,6-dimethyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N,6-dimethyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyrimidine-4-carboxamide
• 别名: 2-amino-N,6-dimethyl-N-[2-(trifluoromethyl)benzyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.177519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3161228
• LogD (pH = 7.4): 2.3171175
• Log P: 2.31713
• 摩尔折射率: 81.0463 cm^3
• 极化性: 28.72111 Å^3
• 极化表面积: 72.11 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: 1.94
• LOG S: -3.22
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3