5-{[4-(benzyloxy)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 540578
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(ncc(CN2CCC(CC2)OCc2ccccc2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-2-10-21-20-22-13-18(14-23-20)15-24-11-8-19(9-12-24)25-16-17-6-4-3-5-7-17/h3-7,13-14,19H,2,8-12,15-16H2,1H3,(H,21,22,23)
• InChIKey: RGGJILNNPSHBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(benzyloxy)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(benzyloxy)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[4-(benzyloxy)-1-piperidinyl]methyl}-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42620045
• LogD (pH = 7.4): 2.158061
• Log P: 2.707686
• Molar Refractivity: 103.7655 cm^3
• Polarizability: 39.17808 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -3.27
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 8