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

• ChemBase ID: 784012
• Molecular Formular: C18H17F2N5O2
• Molecular Mass: 373.3566864
• Monoisotopic Mass: 373.13503125
• SMILES: c1(c(CNc2ncnc(c2)NCCO)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: OCCNc1ncnc(c1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N5O2/c19-14-4-3-13(8-15(14)20)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: YTACSYLASXNNCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[6-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]amino}ethanol
• Synonyms: 2-{[6-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5854025
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8868787
• LogD (pH = 7.4): 2.1897087
• Log P: 2.381054
• Molar Refractivity: 99.472 cm^3
• Polarizability: 35.416077 Å^3
• Polar Surface Area: 92.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.28
• LOG S: -4.72
• Polar Surface Area: 92.19 Å^2
• Rotatable Bonds: 8