N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine

• ChemBase编号: 417216
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: n1c(c(cnc1C)C)NCc1c(Oc2c(c(c(cc2)C)F)F)nccc1
• Canonical SMILES: Cc1ncc(c(n1)NCc1cccnc1Oc1ccc(c(c1F)F)C)C
• InChI: InChI=1S/C19H18F2N4O/c1-11-6-7-15(17(21)16(11)20)26-19-14(5-4-8-22-19)10-24-18-12(2)9-23-13(3)25-18/h4-9H,10H2,1-3H3,(H,23,24,25)
• InChIKey: UXPVFDGSEBNOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.509268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8546355
• LogD (pH = 7.4): 4.5792284
• Log P: 4.6052065
• 摩尔折射率: 97.3792 cm^3
• 极化性: 35.200367 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: 3.56
• LOG S: -4.84
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5