4-methyl-2-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 413961
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2nccnc2)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C17H19N5/c1-12-4-2-6-14-16(12)21-17(20-14)13-5-3-9-22(11-13)15-10-18-7-8-19-15/h2,4,6-8,10,13H,3,5,9,11H2,1H3,(H,20,21)
• InChIKey: FLBNKZQNUBZRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 4-methyl-2-[1-(2-pyrazinyl)-3-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.756196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8785273
• LogD (pH = 7.4): 2.562757
• Log P: 2.5887563
• Molar Refractivity: 86.5209 cm^3
• Polarizability: 33.762676 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.54
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2