2-cyclohexyl-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase ID: 336105
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: C1(C(=O)N2CCCC2)NCCN(C1)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H31N5O/c26-20(25-9-4-5-10-25)18-15-24(11-8-21-18)14-16-12-22-19(23-13-16)17-6-2-1-3-7-17/h12-13,17-18,21H,1-11,14-15H2
• InChIKey: WGQDDOJOPSFYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-cyclohexyl-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine
• Synonyms: 2-cyclohexyl-5-{[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7316066
• LogD (pH = 7.4): 1.013136
• Log P: 1.63523
• Molar Refractivity: 102.8335 cm^3
• Polarizability: 39.99789 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -2.97
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4