2-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 558736
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H24N6O/c1-13-4-2-6-15-18(13)24-19(23-15)14-5-3-8-26(11-14)20(27)16-12-25-9-7-21-10-17(25)22-16/h2,4,6,12,14,21H,3,5,7-11H2,1H3,(H,23,24)
• InChIKey: JMPQCCYBKZEJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11924606
• LogD (pH = 7.4): 1.5029526
• Log P: 1.5706389
• Molar Refractivity: 103.0499 cm^3
• Polarizability: 40.373413 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.25
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 2