4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine

• ChemBase ID: 422941
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(n2nnc(c2)C(C)(C)C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C18H23N7O/c1-18(2,3)15-12-25(22-21-15)13-5-9-23(10-6-13)16(26)14-11-24-8-4-7-19-17(24)20-14/h4,7-8,11-13H,5-6,9-10H2,1-3H3
• InChIKey: MOGDRXFKMIVJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine
• IUPAC Traditional name: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine
• Synonyms: 2-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2788956
• LogD (pH = 7.4): 1.2789108
• Log P: 1.278911
• Molar Refractivity: 110.3647 cm^3
• Polarizability: 36.57461 Å^3
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.16
• LOG S: -2.95
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 3