4-[3-(benzyloxy)propyl]-6-methylpyrimidin-2-amine

• ChemBase ID: 622875
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1(nc(cc(n1)CCCOCc1ccccc1)C)N
• Canonical SMILES: Cc1cc(CCCOCc2ccccc2)nc(n1)N
• InChI: InChI=1S/C15H19N3O/c1-12-10-14(18-15(16)17-12)8-5-9-19-11-13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11H2,1H3,(H2,16,17,18)
• InChIKey: PCHQBOSXDWYHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(benzyloxy)propyl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(benzyloxy)propyl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[3-(benzyloxy)propyl]-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.975023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0654533
• LogD (pH = 7.4): 2.2356806
• Log P: 2.2383614
• Molar Refractivity: 77.0721 cm^3
• Polarizability: 29.012447 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -3.43
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 6