2-cyclohexyl-5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 488624
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: n1c(cc[nH]1)C1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C19H27N5/c1-2-4-17(5-3-1)19-20-12-15(13-21-19)14-24-10-7-16(8-11-24)18-6-9-22-23-18/h6,9,12-13,16-17H,1-5,7-8,10-11,14H2,(H,22,23)
• InChIKey: BLKZMVXLOPDCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-cyclohexyl-5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• Synonyms: 2-cyclohexyl-5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.13967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9037868
• LogD (pH = 7.4): 2.6420646
• Log P: 3.1885316
• Molar Refractivity: 97.1667 cm^3
• Polarizability: 36.948994 Å^3
• Polar Surface Area: 57.7 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.04
• Polar Surface Area: 57.7 Å^2