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

• ChemBase ID: 471564
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(C(=O)N2CC(OCCC)CCC2)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C20H25N3O4/c1-2-11-26-16-9-6-10-23(13-16)20(25)17-12-21-18(22-19(17)24)14-27-15-7-4-3-5-8-15/h3-5,7-8,12,16H,2,6,9-11,13-14H2,1H3,(H,21,22,24)
• InChIKey: FKUOITUOKAGYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.564849
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4483404
• LogD (pH = 7.4): 3.4480555
• Log P: 3.4483442
• Molar Refractivity: 102.0023 cm^3
• Polarizability: 38.815704 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: -3.11
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 7