2-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 741992
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)c2nc(nc(c2)C)C)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-13-10-18(22-14(2)21-13)20(26)25-9-5-6-15(12-25)11-19-23-16-7-3-4-8-17(16)24-19/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,23,24)
• InChIKey: IJICUAXNKUFTKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-({1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]piperidin-3-yl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1720862
• LogD (pH = 7.4): 2.4043722
• Log P: 2.4084213
• Molar Refractivity: 100.0835 cm^3
• Polarizability: 39.138344 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.35
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3