N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 351083
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CN2CCC1CC2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC1CN2CCC1CC2
• InChI: InChI=1S/C16H21N5/c1-10-7-11(2)19-15-14(10)16(18-9-17-15)20-13-8-21-5-3-12(13)4-6-21/h7,9,12-13H,3-6,8H2,1-2H3,(H,17,18,19,20)
• InChIKey: ILNHFXGOPWXHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-1-azabicyclo[2.2.2]oct-3-yl-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.281027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1591762
• LogD (pH = 7.4): 0.6080779
• Log P: 1.6200709
• Molar Refractivity: 86.3267 cm^3
• Polarizability: 32.111595 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -1.67
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2