4,6-dimethyl-N-[3-(pyridin-3-yloxy)propyl]pyrimidin-2-amine

• ChemBase ID: 857201
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1(nc(cc(n1)C)C)NCCCOc1cnccc1
• Canonical SMILES: Cc1cc(C)nc(n1)NCCCOc1cccnc1
• InChI: InChI=1S/C14H18N4O/c1-11-9-12(2)18-14(17-11)16-7-4-8-19-13-5-3-6-15-10-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,17,18)
• InChIKey: DBJZLELCINIWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-[3-(pyridin-3-yloxy)propyl]pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-[3-(pyridin-3-yloxy)propyl]pyrimidin-2-amine
• Synonyms: 4,6-dimethyl-N-[3-(pyridin-3-yloxy)propyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.138437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.70822674
• LogD (pH = 7.4): 0.9467354
• Log P: 0.95037687
• Molar Refractivity: 75.3058 cm^3
• Polarizability: 28.103727 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.41
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 6