5-(3-propoxypiperidine-1-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase ID: 738584
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(C(=O)N2CC(OCCC)CCC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C18H22N4O3/c1-2-10-25-13-6-5-9-22(12-13)18(24)14-11-20-16(21-17(14)23)15-7-3-4-8-19-15/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3,(H,20,21,23)
• InChIKey: PTFGDKMFBMVKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-propoxypiperidine-1-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(3-propoxypiperidine-1-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol
• Synonyms: 5-[(3-propoxypiperidin-1-yl)carbonyl]-2-pyridin-2-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.611065
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9568548
• LogD (pH = 7.4): 2.9566305
• Log P: 2.9568903
• Molar Refractivity: 104.298 cm^3
• Polarizability: 36.083626 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.59
• LOG S: -2.2
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 5