N4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 470597
• Molecular Formular: C13H14F2N4O
• Molecular Mass: 280.2732664
• Monoisotopic Mass: 280.11356753
• SMILES: n1c(c(cnc1N)C)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNc1nc(N)ncc1C
• InChI: InChI=1S/C13H14F2N4O/c1-7-5-18-13(16)19-12(7)17-6-8-3-4-9(20-2)11(15)10(8)14/h3-5H,6H2,1-2H3,(H3,16,17,18,19)
• InChIKey: PJNJEUSEBQNTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-(2,3-difluoro-4-methoxybenzyl)-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.63773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0627567
• LogD (pH = 7.4): 2.1390169
• Log P: 2.3324583
• Molar Refractivity: 74.4258 cm^3
• Polarizability: 25.97953 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -2.91
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4