N2-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N4-ethylpyrimidine-2,4-diamine

• ChemBase编号: 565741
• 分子式: C18H17F2N5O
• 平均质量: 357.3572864
• 单一同位素质量: 357.14011663
• SMILES: n1c(nccc1NCC)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H17F2N5O/c1-2-21-16-7-9-23-18(25-16)24-11-12-4-3-8-22-17(12)26-15-6-5-13(19)10-14(15)20/h3-10H,2,11H2,1H3,(H2,21,23,24,25)
• InChIKey: ZNYAZULGPZVVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N4-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N4-ethylpyrimidine-2,4-diamine
• 别名: N~2~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N~4~-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.657638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2361488
• LogD (pH = 7.4): 3.3125393
• Log P: 3.5122924
• 摩尔折射率: 97.5608 cm^3
• 极化性: 34.750923 Å^3
• 极化表面积: 71.96 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.86
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 7