ethyl({[2-(furan-2-yl)pyrimidin-5-yl]methyl})(oxan-4-ylmethyl)amine

• ChemBase ID: 792963
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(ncc(cn1)CN(CC1CCOCC1)CC)c1occc1
• Canonical SMILES: CCN(Cc1cnc(nc1)c1ccco1)CC1CCOCC1
• InChI: InChI=1S/C17H23N3O2/c1-2-20(12-14-5-8-21-9-6-14)13-15-10-18-17(19-11-15)16-4-3-7-22-16/h3-4,7,10-11,14H,2,5-6,8-9,12-13H2,1H3
• InChIKey: HEPMZENIXJCTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[2-(furan-2-yl)pyrimidin-5-yl]methyl})(oxan-4-ylmethyl)amine
• IUPAC Traditional name: ethyl({[2-(furan-2-yl)pyrimidin-5-yl]methyl})(oxan-4-ylmethyl)amine
• Synonyms: N-{[2-(2-furyl)pyrimidin-5-yl]methyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1662523
• LogD (pH = 7.4): 0.5037081
• Log P: 2.0779376
• Molar Refractivity: 97.1091 cm^3
• Polarizability: 33.754196 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -1.96
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6