2,5-dimethyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine

• ChemBase ID: 318095
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: c1(nc(cnc1C)C)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)C(N1CCCC1)C)C
• InChI: InChI=1S/C18H23N3/c1-13-12-19-14(2)18(20-13)17-8-6-7-16(11-17)15(3)21-9-4-5-10-21/h6-8,11-12,15H,4-5,9-10H2,1-3H3
• InChIKey: UWRDNEAZPYIDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine
• IUPAC Traditional name: 2,5-dimethyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine
• Synonyms: 2,5-dimethyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7925271
• LogD (pH = 7.4): 0.47739002
• Log P: 2.5974863
• Molar Refractivity: 86.1939 cm^3
• Polarizability: 34.94932 Å^3
• Polar Surface Area: 29.02 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: 3.26
• LOG S: -3.03
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3