N2-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 823801
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1c(nccc1NC)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1nccc(n1)NC
• InChI: InChI=1S/C15H18N4O3/c1-16-14-3-4-17-15(19-14)18-9-10-7-12-13(8-11(10)20-2)22-6-5-21-12/h3-4,7-8H,5-6,9H2,1-2H3,(H2,16,17,18,19)
• InChIKey: KRTZXDGIFFFPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.723029
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.063534476
• LogD (pH = 7.4): 1.1394787
• Log P: 1.3484696
• Molar Refractivity: 85.4026 cm^3
• Polarizability: 30.945545 Å^3
• Polar Surface Area: 77.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.67
• LOG S: -3.69
• Polar Surface Area: 77.53 Å^2
• Rotatable Bonds: 5