3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methyl-N-(pyridin-3-ylmethyl)aniline

• ChemBase ID: 838508
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-3-21-22-10-6-12-26(22)13-14-27(21)23(28)19-8-4-9-20(17(19)2)25-16-18-7-5-11-24-15-18/h4-12,15,21,25H,3,13-14,16H2,1-2H3
• InChIKey: BGDUTFBMPVZYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methyl-N-(pyridin-3-ylmethyl)aniline
• IUPAC Traditional name: 3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methyl-N-(pyridin-3-ylmethyl)aniline
• Synonyms: 3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-2-methyl-N-(pyridin-3-ylmethyl)aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4055862
• LogD (pH = 7.4): 3.4788074
• Log P: 3.4798453
• Molar Refractivity: 113.7399 cm^3
• Polarizability: 42.380493 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.54
• LOG S: -3.66
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5