N-methyl-N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 824363
• 分子式: C12H11F3N4
• 平均质量: 268.2377496
• 单一同位素质量: 268.09358103
• SMILES: C(c1cnc(N(Cc2ncncc2)C)cc1)(F)(F)F
• Canonical SMILES: CN(c1ccc(cn1)C(F)(F)F)Cc1ccncn1
• InChI: InChI=1S/C12H11F3N4/c1-19(7-10-4-5-16-8-18-10)11-3-2-9(6-17-11)12(13,14)15/h2-6,8H,7H2,1H3
• InChIKey: ZQQAXYXSGWLEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• 别名: N-methyl-N-(4-pyrimidinylmethyl)-5-(trifluoromethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0348785
• LogD (pH = 7.4): 2.2154427
• Log P: 2.2183578
• 摩尔折射率: 65.3716 cm^3
• 极化性: 23.208395 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 1.71
• LOG S: -2.61
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4