6-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 407927
• Molecular Formular: C18H20ClN7O
• Molecular Mass: 385.8507
• Monoisotopic Mass: 385.14178598
• SMILES: n1c2c(nc(c1N1CCN(Cc3cc(Cl)ccc3)CC1)NC1CC1)non2
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C18H20ClN7O/c19-13-3-1-2-12(10-13)11-25-6-8-26(9-7-25)18-17(20-14-4-5-14)21-15-16(22-18)24-27-23-15/h1-3,10,14H,4-9,11H2,(H,20,21,23)
• InChIKey: PSGQMMYFKGYSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-N-cyclopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-[4-(3-chlorobenzyl)-1-piperazinyl]-N-cyclopropyl[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.538223
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.66998
• LogD (pH = 7.4): 2.8596873
• Log P: 2.9488716
• Molar Refractivity: 108.8947 cm^3
• Polarizability: 38.45694 Å^3
• Polar Surface Area: 83.21 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: 4.7
• LOG S: -4.15
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 5