N4-{[4-(2-methoxyethoxy)phenyl]methyl}-2-methylpyrimidine-4,6-diamine

• ChemBase ID: 707858
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1c(cc(nc1C)N)NCc1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)CNc1cc(N)nc(n1)C
• InChI: InChI=1S/C15H20N4O2/c1-11-18-14(16)9-15(19-11)17-10-12-3-5-13(6-4-12)21-8-7-20-2/h3-6,9H,7-8,10H2,1-2H3,(H3,16,17,18,19)
• InChIKey: UFQKSSFKHJZAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[4-(2-methoxyethoxy)phenyl]methyl}-2-methylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-{[4-(2-methoxyethoxy)phenyl]methyl}-2-methylpyrimidine-4,6-diamine
• Synonyms: N-[4-(2-methoxyethoxy)benzyl]-2-methylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.452477
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.32974747
• LogD (pH = 7.4): 0.9549844
• Log P: 1.9940636
• Molar Refractivity: 84.9872 cm^3
• Polarizability: 30.905228 Å^3
• Polar Surface Area: 82.29 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: 0.82
• LOG S: -1.66
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 7