6-({[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}methyl)-2-methylpyrimidin-4-ol

• ChemBase ID: 857246
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(nc2c(o1)cccc2)N1CCC(NCc2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(CNC2CCN(CC2)c2nc3c(o2)cccc3)nc(n1)C
• InChI: InChI=1S/C18H21N5O2/c1-12-20-14(10-17(24)21-12)11-19-13-6-8-23(9-7-13)18-22-15-4-2-3-5-16(15)25-18/h2-5,10,13,19H,6-9,11H2,1H3,(H,20,21,24)
• InChIKey: VFVKJCJJULQOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}methyl)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-({[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}methyl)-2-methylpyrimidin-4-ol
• Synonyms: 6-({[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}methyl)-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.961547
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4578006
• LogD (pH = 7.4): 2.1913605
• Log P: 2.78558
• Molar Refractivity: 94.4549 cm^3
• Polarizability: 36.97789 Å^3
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.83
• LOG S: -1.38
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 4