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

• ChemBase ID: 741013
• Molecular Formular: C15H12N6OS
• Molecular Mass: 324.36038
• Monoisotopic Mass: 324.07933003
• SMILES: n1c(onc1CNc1nc(nc2c1cccn2)C)c1sccc1
• Canonical SMILES: Cc1nc(NCc2noc(n2)c2cccs2)c2c(n1)nccc2
• InChI: InChI=1S/C15H12N6OS/c1-9-18-13-10(4-2-6-16-13)14(19-9)17-8-12-20-15(22-21-12)11-5-3-7-23-11/h2-7H,8H2,1H3,(H,16,17,18,19)
• InChIKey: JFDDTPWTVCERBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.438348
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9919572
• LogD (pH = 7.4): 2.9920187
• Log P: 2.9920194
• Molar Refractivity: 100.079 cm^3
• Polarizability: 32.909817 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.27
• LOG S: -3.27
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4