3-{[2-(1H-1,3-benzodiazol-2-yl)ethyl](methyl)amino}pyrazine-2-carbonitrile

• ChemBase ID: 574607
• Molecular Formular: C15H14N6
• Molecular Mass: 278.31186
• Monoisotopic Mass: 278.12799448
• SMILES: n1c([nH]c2c1cccc2)CCN(c1c(C#N)nccn1)C
• Canonical SMILES: N#Cc1nccnc1N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H14N6/c1-21(15-13(10-16)17-7-8-18-15)9-6-14-19-11-4-2-3-5-12(11)20-14/h2-5,7-8H,6,9H2,1H3,(H,19,20)
• InChIKey: HOKFBGDPZBIWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1H-1,3-benzodiazol-2-yl)ethyl](methyl)amino}pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-{[2-(1H-1,3-benzodiazol-2-yl)ethyl](methyl)amino}pyrazine-2-carbonitrile
• Synonyms: 3-[[2-(1H-benzimidazol-2-yl)ethyl](methyl)amino]-2-pyrazinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.433203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1960632
• LogD (pH = 7.4): 1.7848055
• Log P: 1.8032594
• Molar Refractivity: 79.3854 cm^3
• Polarizability: 30.871878 Å^3
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -2.85
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 4