4-hydroxy-N-(oxan-4-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 454392
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: n1c(c(C(=O)NC2CCOCC2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NC1CCOCC1
• InChI: InChI=1S/C15H16N4O3/c20-14(18-10-4-7-22-8-5-10)11-9-17-13(19-15(11)21)12-3-1-2-6-16-12/h1-3,6,9-10H,4-5,7-8H2,(H,18,20)(H,17,19,21)
• InChIKey: JIVGPIWLQDWBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(oxan-4-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(oxan-4-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-pyridin-2-yl-N-(tetrahydro-2H-pyran-4-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.621935
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4757864
• LogD (pH = 7.4): 1.4755689
• Log P: 1.4758222
• Molar Refractivity: 90.3495 cm^3
• Polarizability: 30.576958 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.38
• LOG S: -1.72
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 3