2-{[6-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 393451
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: c1(c(CNc2ncnc(c2)NCCO)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: OCCNc1ncnc(c1)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H17F2N5O2/c19-13-3-4-15(14(20)8-13)27-18-12(2-1-5-22-18)10-23-17-9-16(21-6-7-26)24-11-25-17/h1-5,8-9,11,26H,6-7,10H2,(H2,21,23,24,25)
• InChIKey: OFIZOQQSSKGDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[6-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[6-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.5854025
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8868886
• LogD (pH = 7.4): 2.189709
• Log P: 2.381054
• 摩尔折射率: 99.472 cm^3
• 极化性: 35.418213 Å^3
• 极化表面积: 92.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.24
• LOG S: -4.69
• 极化表面积: 92.19 Å^2
• 可自由旋转的化学键: 8