3-[4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one

• ChemBase ID: 521641
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nc(n2c1cccc2)C)CN1CCN(c2c(=O)[nH]ccn2)CC1
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C17H20N6O/c1-13-20-14(15-4-2-3-7-23(13)15)12-21-8-10-22(11-9-21)16-17(24)19-6-5-18-16/h2-7H,8-12H2,1H3,(H,19,24)
• InChIKey: DJCOZAPDIAADNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-[4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazin-1-yl]-1H-pyrazin-2-one
• Synonyms: 3-{4-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.463251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9871917
• LogD (pH = 7.4): -0.89756095
• Log P: -0.41984197
• Molar Refractivity: 92.3934 cm^3
• Polarizability: 35.19069 Å^3
• Polar Surface Area: 65.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.66
• LOG S: -2.31
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 3