1-[(3-methoxyphenyl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one

• ChemBase ID: 315997
• Molecular Formular: C20H23N7O3
• Molecular Mass: 409.44172
• Monoisotopic Mass: 409.18623763
• SMILES: n1c2c(nc(c1N1CC(=O)N(Cc3cc(OC)ccc3)CC1)N1CCCC1)non2
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C20H23N7O3/c1-29-15-6-4-5-14(11-15)12-26-9-10-27(13-16(26)28)20-19(25-7-2-3-8-25)21-17-18(22-20)24-30-23-17/h4-6,11H,2-3,7-10,12-13H2,1H3
• InChIKey: VKICJNNANFBHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• Synonyms: 1-(3-methoxybenzyl)-4-[6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.460203
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.8624027
• LogD (pH = 7.4): 1.8624027
• Log P: 1.8624027
• Molar Refractivity: 114.7988 cm^3
• Polarizability: 40.661415 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.99
• LOG S: -2.59
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 4