6-(1-methylpiperidin-4-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 616732
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(cc(o1)CNc1cc(ncn1)C1CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)c1ncnc(c1)NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-25-9-7-16(8-10-25)18-12-20(23-14-22-18)21-13-17-11-19(24-26-17)15-5-3-2-4-6-15/h2-6,11-12,14,16H,7-10,13H2,1H3,(H,21,22,23)
• InChIKey: JZBXCEPXCZLGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-methylpiperidin-4-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(1-methylpiperidin-4-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-(1-methylpiperidin-4-yl)-N-[(3-phenylisoxazol-5-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.370302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18537448
• LogD (pH = 7.4): 1.579276
• Log P: 2.7770624
• Molar Refractivity: 104.2437 cm^3
• Polarizability: 39.819653 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: 2.67
• LOG S: -3.02
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5