5-(morpholine-4-carbonyl)-2-(phenoxymethyl)pyrimidin-4-ol

• ChemBase ID: 409477
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c1(C(=O)N2CCOCC2)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C16H17N3O4/c20-15-13(16(21)19-6-8-22-9-7-19)10-17-14(18-15)11-23-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,17,18,20)
• InChIKey: ORQHHVXOJBMYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-carbonyl)-2-(phenoxymethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(morpholine-4-carbonyl)-2-(phenoxymethyl)pyrimidin-4-ol
• Synonyms: 5-(morpholin-4-ylcarbonyl)-2-(phenoxymethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.563178
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9960378
• LogD (pH = 7.4): 1.9957519
• Log P: 1.9960417
• Molar Refractivity: 83.5495 cm^3
• Polarizability: 31.481878 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.27
• LOG S: -2.58
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 4