1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}azocane

• ChemBase ID: 705087
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCCCCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCCCCCC1
• InChI: InChI=1S/C16H22N4/c1-12-10-13(2)19-15-14(12)16(18-11-17-15)20-8-6-4-3-5-7-9-20/h10-11H,3-9H2,1-2H3
• InChIKey: UZUGCIYXDRALDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}azocane
• IUPAC Traditional name: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}azocane
• Synonyms: 4-azocan-1-yl-5,7-dimethylpyrido[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6107998
• LogD (pH = 7.4): 3.6190844
• Log P: 3.6191912
• Molar Refractivity: 83.9352 cm^3
• Polarizability: 31.319757 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -3.85
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 1