3-(4-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase ID: 745601
• Molecular Formular: C21H25N7
• Molecular Mass: 375.4701
• Monoisotopic Mass: 375.21714384
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C21H25N7/c1-16(2)14-28-19-6-4-3-5-17(19)25-20(28)15-26-9-11-27(12-10-26)21-18(13-22)23-7-8-24-21/h3-8,16H,9-12,14-15H2,1-2H3
• InChIKey: KFCSDQHQCMNXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-(4-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• Synonyms: 3-{4-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.338725
• LogD (pH = 7.4): 2.86786
• Log P: 2.8813455
• Molar Refractivity: 109.377 cm^3
• Polarizability: 42.725094 Å^3
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -3.08
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 5