N-[(4-methoxypyridin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 461251
• 分子式: C12H11F3N4O
• 平均质量: 284.2371496
• 单一同位素质量: 284.08849565
• SMILES: C(c1nc(ncc1)NCc1nccc(c1)OC)(F)(F)F
• Canonical SMILES: COc1ccnc(c1)CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N4O/c1-20-9-2-4-16-8(6-9)7-18-11-17-5-3-10(19-11)12(13,14)15/h2-6H,7H2,1H3,(H,17,18,19)
• InChIKey: BUHAJMURBMKGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxypyridin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-methoxypyridin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[(4-methoxypyridin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.695774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8652928
• LogD (pH = 7.4): 1.8952041
• Log P: 1.8955997
• 摩尔折射率: 66.8605 cm^3
• 极化性: 23.969776 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.72
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5