4,6-dimethyl-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 454594
• 分子式: C14H14F3N3O
• 平均质量: 297.2756696
• 单一同位素质量: 297.10889674
• SMILES: c1(nc(cc(n1)C)C)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H14F3N3O/c1-9-7-10(2)20-13(19-9)18-8-11-5-3-4-6-12(11)21-14(15,16)17/h3-7H,8H2,1-2H3,(H,18,19,20)
• InChIKey: FKBYGRITWWPJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-[2-(trifluoromethoxy)benzyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.835336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4627063
• LogD (pH = 7.4): 3.6172397
• Log P: 3.6196246
• 摩尔折射率: 69.728 cm^3
• 极化性: 26.461006 Å^3
• 极化表面积: 47.04 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: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.76
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5