N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5,6-dimethylpyrimidin-4-amine

• ChemBase ID: 513977
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c(ncnc1C)NCCC1Oc2c(OC1)cccc2)C
• Canonical SMILES: Cc1ncnc(c1C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-11-12(2)18-10-19-16(11)17-8-7-13-9-20-14-5-3-4-6-15(14)21-13/h3-6,10,13H,7-9H2,1-2H3,(H,17,18,19)
• InChIKey: VSXNSZWYIZLQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5,6-dimethylpyrimidin-4-amine
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5,6-dimethylpyrimidin-4-amine
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5,6-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6450045
• LogD (pH = 7.4): 2.182166
• Log P: 2.196343
• Molar Refractivity: 82.4443 cm^3
• Polarizability: 30.790516 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -3.66
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4