5-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase ID: 579811
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)c1c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C19H19N5O3/c1-12-9-15(23-27-12)16-6-2-3-8-24(16)19(26)14-11-21-17(22-18(14)25)13-5-4-7-20-10-13/h4-5,7,9-11,16H,2-3,6,8H2,1H3,(H,21,22,25)
• InChIKey: LTPPXXKSVWWKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• Synonyms: 5-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.734394
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8767982
• LogD (pH = 7.4): 2.884476
• Log P: 2.884774
• Molar Refractivity: 109.7121 cm^3
• Polarizability: 37.22083 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.35
• LOG S: -3.47
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 3