5-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine

• ChemBase ID: 730437
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-2-20-19-21-10-14(11-22-19)12-24-9-5-6-15(13-24)18-23-16-7-3-4-8-17(16)25-18/h3-4,7-8,10-11,15H,2,5-6,9,12-13H2,1H3,(H,20,21,22)
• InChIKey: KLZSQJINRYHDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-N-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31346416
• LogD (pH = 7.4): 1.4588553
• Log P: 2.3947983
• Molar Refractivity: 98.9014 cm^3
• Polarizability: 38.222286 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -2.77
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5