5,7-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 372248
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)CNc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C16H20N6O/c1-9(2)5-13-21-12(22-23-13)7-17-15-14-10(3)6-11(4)20-16(14)19-8-18-15/h6,8-9H,5,7H2,1-4H3,(H,17,18,19,20)
• InChIKey: ZGIKTBYUTURKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,7-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.356286
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9766238
• LogD (pH = 7.4): 2.9864008
• Log P: 2.986527
• Molar Refractivity: 91.313 cm^3
• Polarizability: 32.989548 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -2.96
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5