1-(adamantan-1-yl)-4-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperazine

• ChemBase ID: 653735
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H27N5O/c27-19(18-14-25-3-1-2-22-20(25)23-18)24-4-6-26(7-5-24)21-11-15-8-16(12-21)10-17(9-15)13-21/h1-3,14-17H,4-13H2
• InChIKey: XESPRWGOFWMHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperazine
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperazine
• Synonyms: 2-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.83
• LOG S: -3.43
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.5626513
• LogD (pH = 7.4): 0.15568207
• Log P: 1.4296637
• Molar Refractivity: 104.9563 cm^3
• Polarizability: 39.64604 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0