2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 557231
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2nc(ncc2)CC)CCCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5/c1-2-18-20-11-10-14(21-18)13-24-12-6-5-9-17(24)19-22-15-7-3-4-8-16(15)23-19/h3-4,7-8,10-11,17H,2,5-6,9,12-13H2,1H3,(H,22,23)
• InChIKey: DQAVXZGENJPKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-2-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9297287
• LogD (pH = 7.4): 3.4695022
• Log P: 3.4835196
• Molar Refractivity: 94.7315 cm^3
• Polarizability: 37.933823 Å^3
• Polar Surface Area: 57.7 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: 1.97
• LOG S: -2.22
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4