N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 669539
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1c(onc1CNc1nc(nc2c1cccn2)C)C1CCCC1
• Canonical SMILES: Cc1nc(NCc2noc(n2)C2CCCC2)c2c(n1)nccc2
• InChI: InChI=1S/C16H18N6O/c1-10-19-14-12(7-4-8-17-14)15(20-10)18-9-13-21-16(23-22-13)11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,17,18,19,20)
• InChIKey: XPAWUJPYPGAKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.438955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0646625
• LogD (pH = 7.4): 3.064724
• Log P: 3.0647247
• Molar Refractivity: 89.1294 cm^3
• Polarizability: 32.344246 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: 0.97
• LOG S: -3.8
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4