2-(furan-2-yl)-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase ID: 693694
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(ncc(CN2CC(CC2)COC)cn1)c1occc1
• Canonical SMILES: COCC1CCN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C15H19N3O2/c1-19-11-12-4-5-18(9-12)10-13-7-16-15(17-8-13)14-3-2-6-20-14/h2-3,6-8,12H,4-5,9-11H2,1H3
• InChIKey: HJOUYEWNPSBXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(furan-2-yl)-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrimidine
• Synonyms: 2-(2-furyl)-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7020249
• LogD (pH = 7.4): 0.04795795
• Log P: 1.3532319
• Molar Refractivity: 87.6607 cm^3
• Polarizability: 30.07037 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.5
• LOG S: -0.61
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5