2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 542365
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2nc(cnc2C)C)CCC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H21N5/c1-12-10-19-13(2)18(20-12)23-9-5-6-14(11-23)17-21-15-7-3-4-8-16(15)22-17/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,21,22)
• InChIKey: WPFJQKCLYFFDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-[1-(3,6-dimethyl-2-pyrazinyl)-3-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.278111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8273045
• LogD (pH = 7.4): 2.324894
• Log P: 2.3380752
• Molar Refractivity: 90.6627 cm^3
• Polarizability: 35.53095 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: 3.03
• LOG S: -4.03
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2