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

• ChemBase ID: 423019
• Molecular Formular: C19H19F2N5O
• Molecular Mass: 371.3838664
• Monoisotopic Mass: 371.15576669
• SMILES: n1c(nccc1NC(C)C)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: CC(Nc1ccnc(n1)NCc1cccnc1Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C19H19F2N5O/c1-12(2)25-17-7-9-23-19(26-17)24-11-13-4-3-8-22-18(13)27-16-6-5-14(20)10-15(16)21/h3-10,12H,11H2,1-2H3,(H2,23,24,25,26)
• InChIKey: MDASKWFSMKWPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N4-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N4-isopropylpyrimidine-2,4-diamine
• Synonyms: N~2~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N~4~-isopropylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6616676
• LogD (pH = 7.4): 3.7378356
• Log P: 3.9288676
• Molar Refractivity: 101.9796 cm^3
• Polarizability: 36.58003 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -4.26
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 7