4-methyl-2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 583682
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H22N6O/c1-13-6-3-8-16-17(13)25-19(24-16)15-7-4-10-26(12-15)20(28)18-14(2)23-21-22-9-5-11-27(18)21/h3,5-6,8-9,11,15H,4,7,10,12H2,1-2H3,(H,24,25)
• InChIKey: XVZRBRUELWUZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-methyl-3-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1632074
• LogD (pH = 7.4): 1.4982059
• Log P: 1.5050125
• Molar Refractivity: 108.165 cm^3
• Polarizability: 41.16317 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -4.81
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2