1-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperidin-3-yl]pyrrolidin-2-one

• ChemBase ID: 733207
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-20-10-5-13-26(20)18-9-4-12-25(15-18)16-19-21(17-7-2-1-3-8-17)24-22-23-11-6-14-27(19)22/h1-3,6-8,11,14,18H,4-5,9-10,12-13,15-16H2
• InChIKey: RELCHXMDUZIZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperidin-3-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperidin-3-yl]pyrrolidin-2-one
• Synonyms: 1-{1-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0321578
• LogD (pH = 7.4): 0.74163043
• Log P: 1.6398748
• Molar Refractivity: 110.3708 cm^3
• Polarizability: 43.06366 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -3.42
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4