N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-ethylpyrimidin-2-amine

• ChemBase ID: 832857
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(ncc(cn1)CC)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCc1cnc(nc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-2-12-9-18-16(19-10-12)17-8-7-13-11-20-14-5-3-4-6-15(14)21-13/h3-6,9-10,13H,2,7-8,11H2,1H3,(H,17,18,19)
• InChIKey: KPOWAWURXOPJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-ethylpyrimidin-2-amine
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-ethylpyrimidin-2-amine
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.437002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.59179
• LogD (pH = 7.4): 2.5938437
• Log P: 2.59387
• Molar Refractivity: 82.0863 cm^3
• Polarizability: 30.870573 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -3.95
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5