5-(4-cyclohexylpiperazine-1-carbonyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 564363
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: C(=O)(N1CCN(CC1)C1CCCCC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H25N5O/c26-20(17-14-22-19(23-15-17)16-6-8-21-9-7-16)25-12-10-24(11-13-25)18-4-2-1-3-5-18/h6-9,14-15,18H,1-5,10-13H2
• InChIKey: IVYSIGDEZRPNFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclohexylpiperazine-1-carbonyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 5-(4-cyclohexylpiperazine-1-carbonyl)-2-(pyridin-4-yl)pyrimidine
• Synonyms: 5-[(4-cyclohexylpiperazin-1-yl)carbonyl]-2-pyridin-4-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.39085627
• LogD (pH = 7.4): 1.3587588
• Log P: 1.9369849
• Molar Refractivity: 111.9126 cm^3
• Polarizability: 39.240982 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.25
• LOG S: -2.83
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3