2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one

• ChemBase ID: 452327
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1(C(=O)C(N2CCCC2)c2cnccc2)Cc2n(ccc2)CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C18H22N4O/c23-18(22-12-11-20-10-4-6-16(20)14-22)17(21-8-1-2-9-21)15-5-3-7-19-13-15/h3-7,10,13,17H,1-2,8-9,11-12,14H2
• InChIKey: LPCDAYAXHQBSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethanone
• Synonyms: 2-[3-pyridinyl(1-pyrrolidinyl)acetyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.72472787
• LogD (pH = 7.4): 0.8877363
• Log P: 1.2096262
• Molar Refractivity: 89.6069 cm^3
• Polarizability: 34.57325 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -1.98
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3