2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3-(piperidine-1-carbonyl)pyrazine

• ChemBase ID: 557530
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2c(C(=O)N3CCCCC3)nccn2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c1-2-15-16-7-6-12-23(16)13-14-25(15)20(27)18-17(21-8-9-22-18)19(26)24-10-4-3-5-11-24/h6-9,12,15H,2-5,10-11,13-14H2,1H3
• InChIKey: DVMRKRKVAKZTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3-(piperidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3-(piperidine-1-carbonyl)pyrazine
• Synonyms: 1-ethyl-2-{[3-(1-piperidinylcarbonyl)-2-pyrazinyl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4715595
• LogD (pH = 7.4): 1.4715595
• Log P: 1.4715595
• Molar Refractivity: 102.0052 cm^3
• Polarizability: 38.499035 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.07
• LOG S: -2.79
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3