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

• ChemBase ID: 338173
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(c2nc3c(n2C)cccc3)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H20N6O/c1-24-17-6-3-2-5-15(17)22-18(24)14-7-11-25(12-8-14)19(27)16-13-26-10-4-9-21-20(26)23-16/h2-6,9-10,13-14H,7-8,11-12H2,1H3
• InChIKey: RATSIYXRFCINAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2337753
• LogD (pH = 7.4): 1.3913673
• Log P: 1.3938388
• Molar Refractivity: 103.3335 cm^3
• Polarizability: 39.39549 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -4.05
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 2