2-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 387121
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2n(c3ncccn3)ccc2)CCC1
• Canonical SMILES: c1cnc(nc1)n1cccc1CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N6/c1-2-9-19-18(8-1)24-20(25-19)16-6-3-12-26(14-16)15-17-7-4-13-27(17)21-22-10-5-11-23-21/h1-2,4-5,7-11,13,16H,3,6,12,14-15H2,(H,24,25)
• InChIKey: FBVYSMHRGPYQOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.281994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11556432
• LogD (pH = 7.4): 2.0187955
• Log P: 3.3863707
• Molar Refractivity: 115.8343 cm^3
• Polarizability: 41.56107 Å^3
• Polar Surface Area: 62.63 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: 2.71
• LOG S: -3.12
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4