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

• ChemBase ID: 692596
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(cc(o1)CNc1nc(nc(c1)C1CNCCC1)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCc2onc(c2)c2ccccc2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C20H23N5O/c1-14-23-18(16-8-5-9-21-12-16)11-20(24-14)22-13-17-10-19(25-26-17)15-6-3-2-4-7-15/h2-4,6-7,10-11,16,21H,5,8-9,12-13H2,1H3,(H,22,23,24)
• InChIKey: FXMIIKPDXUVRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.654379
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23867288
• LogD (pH = 7.4): 0.93961805
• Log P: 3.2093506
• Molar Refractivity: 103.4194 cm^3
• Polarizability: 39.741314 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -3.19
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5