5-[2-(benzyloxy)phenyl]pyrimidin-2-amine

• ChemBase ID: 644928
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: c1(ncc(c2c(OCc3ccccc3)cccc2)cn1)N
• Canonical SMILES: Nc1ncc(cn1)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C17H15N3O/c18-17-19-10-14(11-20-17)15-8-4-5-9-16(15)21-12-13-6-2-1-3-7-13/h1-11H,12H2,(H2,18,19,20)
• InChIKey: PYRPFWGCTWKXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(benzyloxy)phenyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-[2-(benzyloxy)phenyl]pyrimidin-2-amine
• Synonyms: 5-[2-(benzyloxy)phenyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.542805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1122413
• LogD (pH = 7.4): 3.1136053
• Log P: 3.1136227
• Molar Refractivity: 83.5807 cm^3
• Polarizability: 32.78632 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -3.63
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4