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

• ChemBase ID: 520902
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H19N5/c1-12-3-2-4-14-16(12)21-17(20-14)13-5-9-22(10-6-13)15-11-18-7-8-19-15/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,20,21)
• InChIKey: OXXDDPNGHMNALZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6531664
• LogD (pH = 7.4): 2.400183
• Log P: 2.432849
• Molar Refractivity: 86.6749 cm^3
• Polarizability: 33.76286 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: 2.54
• LOG S: -3.51
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2