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

• ChemBase ID: 561445
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1c(onc1CCNc1c2c(onc2C)ncn1)C1CCCC1
• Canonical SMILES: Cc1noc2c1c(NCCc1noc(n1)C1CCCC1)ncn2
• InChI: InChI=1S/C15H18N6O2/c1-9-12-13(17-8-18-15(12)23-20-9)16-7-6-11-19-14(22-21-11)10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,16,17,18)
• InChIKey: JGORPTDDSWSYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.310555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2218273
• LogD (pH = 7.4): 2.2266505
• Log P: 2.2267125
• Molar Refractivity: 86.0241 cm^3
• Polarizability: 31.07182 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.45
• LOG S: -4.15
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5