5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol

• ChemBase ID: 359926
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: C(=O)(N1C(c2occc2)CCC1)c1c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: O=C(N1CCCC1c1ccco1)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C20H19N3O4/c24-19-15(12-21-18(22-19)13-27-14-6-2-1-3-7-14)20(25)23-10-4-8-16(23)17-9-5-11-26-17/h1-3,5-7,9,11-12,16H,4,8,10,13H2,(H,21,22,24)
• InChIKey: RWAJUKJDSPFHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• Synonyms: 5-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-2-(phenoxymethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5058503
• LogD (pH = 7.4): 3.5055609
• Log P: 3.5058541
• Molar Refractivity: 98.6897 cm^3
• Polarizability: 37.223774 Å^3
• Polar Surface Area: 88.69 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: 1.44
• LOG S: -3.09
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 5