4-hydroxy-N-{1-oxaspiro[4.5]decan-3-yl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 832995
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1c(c(C(=O)NC2CC3(OC2)CCCCC3)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C19H22N4O3/c24-17(22-13-10-19(26-12-13)7-3-1-4-8-19)14-11-21-16(23-18(14)25)15-6-2-5-9-20-15/h2,5-6,9,11,13H,1,3-4,7-8,10,12H2,(H,22,24)(H,21,23,25)
• InChIKey: NRBDULJBALUEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-{1-oxaspiro[4.5]decan-3-yl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-{1-oxaspiro[4.5]decan-3-yl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-1-oxaspiro[4.5]dec-3-yl-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.619624
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9043891
• LogD (pH = 7.4): 2.90417
• Log P: 2.9044247
• Molar Refractivity: 106.3879 cm^3
• Polarizability: 37.198917 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: 2.07
• LOG S: -3.55
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 3