N,N-dimethyl-5-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-imidazol-2-yl)pyrimidin-2-amine

• ChemBase编号: 845229
• 分子式: C17H16F3N5
• 平均质量: 347.3376496
• 单一同位素质量: 347.1357802
• SMILES: n1(c(c2cnc(nc2)N(C)C)ncc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H16F3N5/c1-24(2)16-22-9-13(10-23-16)15-21-7-8-25(15)11-12-5-3-4-6-14(12)17(18,19)20/h3-10H,11H2,1-2H3
• InChIKey: JDYGKJVNLAGXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-imidazol-2-yl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-(1-{[2-(trifluoromethyl)phenyl]methyl}imidazol-2-yl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{1-[2-(trifluoromethyl)benzyl]-1H-imidazol-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.160604
• LogD (pH = 7.4): 3.5590386
• Log P: 3.5688632
• 摩尔折射率: 100.6363 cm^3
• 极化性: 32.818165 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.24
• LOG S: -4.5
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5