4-[4-(1-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 741660
• Molecular Formular: C17H19N9
• Molecular Mass: 349.39306
• Monoisotopic Mass: 349.17634165
• SMILES: c1(c2n(Cc3nc4n(c3)cccn4)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1Cc1cn2c(n1)nccc2
• InChI: InChI=1S/C17H19N9/c1-4-20-17-21-13(11-25(17)8-1)10-24-9-7-19-16(24)15-12-26(23-22-15)14-2-5-18-6-3-14/h1,4,7-9,11-12,14,18H,2-3,5-6,10H2
• InChIKey: FBMMRAIGUMHVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 4-[4-(1-{imidazo[1,2-a]pyrimidin-2-ylmethyl}imidazol-2-yl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 2-{[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]methyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4647276
• LogD (pH = 7.4): -2.7894192
• Log P: -0.18019107
• Molar Refractivity: 118.8779 cm^3
• Polarizability: 36.727665 Å^3
• Polar Surface Area: 90.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.94
• LOG S: -1.25
• Polar Surface Area: 90.75 Å^2
• Rotatable Bonds: 4