[1-(2-amino-6-methylpyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

• ChemBase ID: 862187
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1c(N2CC(CO)(CCCc3ccccc3)CCC2)cc(nc1N)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H28N4O/c1-16-13-18(23-19(21)22-16)24-12-6-11-20(14-24,15-25)10-5-9-17-7-3-2-4-8-17/h2-4,7-8,13,25H,5-6,9-12,14-15H2,1H3,(H2,21,22,23)
• InChIKey: CILSBPSVDVVHIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-amino-6-methylpyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-amino-6-methylpyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• Synonyms: [1-(2-amino-6-methylpyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6719601
• LogD (pH = 7.4): 2.8095386
• Log P: 3.5135458
• Molar Refractivity: 103.3867 cm^3
• Polarizability: 38.560936 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.48
• LOG S: -4.66
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6