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

• ChemBase ID: 341080
• Molecular Formular: C19H18N8O
• Molecular Mass: 374.39922
• Monoisotopic Mass: 374.16035724
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(n2nnc(c2)c2cnccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C19H18N8O/c28-18(17-12-26-8-2-7-21-19(26)22-17)25-9-4-15(5-10-25)27-13-16(23-24-27)14-3-1-6-20-11-14/h1-3,6-8,11-13,15H,4-5,9-10H2
• InChIKey: LECUJYNCKAZLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.14902331
• LogD (pH = 7.4): 0.16322282
• Log P: 0.16340761
• Molar Refractivity: 114.6781 cm^3
• Polarizability: 39.31983 Å^3
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.98
• LOG S: -2.4
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 4