1-(2-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 445823
• Molecular Formular: C20H29N7O2
• Molecular Mass: 399.48996
• Monoisotopic Mass: 399.2382732
• SMILES: n1c2c(nc(c1N1CCC(CCN3C(=O)CCC3)CC1)NC1CCCC1)non2
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C20H29N7O2/c28-16-6-3-10-26(16)11-7-14-8-12-27(13-9-14)20-19(21-15-4-1-2-5-15)22-17-18(23-20)25-29-24-17/h14-15H,1-13H2,(H,21,22,24)
• InChIKey: AAMOUCVYAREJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[6-(cyclopentylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.559523
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9702907
• LogD (pH = 7.4): 1.9702908
• Log P: 1.9702908
• Molar Refractivity: 114.7428 cm^3
• Polarizability: 40.695957 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.72
• LOG S: -4.49
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 6