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

• ChemBase编号: 553374
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c1(c(Oc2c(CNCc3cnc(nc3)CC)cccn2)ccc(c1F)C)F
• Canonical SMILES: CCc1ncc(cn1)CNCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C20H20F2N4O/c1-3-17-25-10-14(11-26-17)9-23-12-15-5-4-8-24-20(15)27-16-7-6-13(2)18(21)19(16)22/h4-8,10-11,23H,3,9,12H2,1-2H3
• InChIKey: ZJGVYXDYKPOQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}[(2-ethylpyrimidin-5-yl)methyl]amine
• IUPAC传统名: {[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}[(2-ethylpyrimidin-5-yl)methyl]amine
• 别名: 1-[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]-N-[(2-ethyl-5-pyrimidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9256428
• LogD (pH = 7.4): 3.622557
• Log P: 4.0954065
• 摩尔折射率: 99.7056 cm^3
• 极化性: 37.478783 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.1
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6