4,6-dimethoxy-2-[3-(pyridin-3-yl)propyl]pyrimidine

• ChemBase ID: 578251
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1c(nc(cc1OC)OC)CCCc1cnccc1
• Canonical SMILES: COc1cc(OC)nc(n1)CCCc1cccnc1
• InChI: InChI=1S/C14H17N3O2/c1-18-13-9-14(19-2)17-12(16-13)7-3-5-11-6-4-8-15-10-11/h4,6,8-10H,3,5,7H2,1-2H3
• InChIKey: HOSBVTRMWZAXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy-2-[3-(pyridin-3-yl)propyl]pyrimidine
• IUPAC Traditional name: 4,6-dimethoxy-2-[3-(pyridin-3-yl)propyl]pyrimidine
• Synonyms: 4,6-dimethoxy-2-(3-pyridin-3-ylpropyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5386138
• LogD (pH = 7.4): 2.8224797
• Log P: 2.8281333
• Molar Refractivity: 72.6671 cm^3
• Polarizability: 27.650892 Å^3
• Polar Surface Area: 57.13 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: 2.47
• LOG S: -1.9
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 6