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

• ChemBase ID: 785134
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: c1(nnc[nH]1)C1CN(Cc2cnc(nc2)C2CCCCC2)CCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C18H26N6/c1-2-5-15(6-3-1)17-19-9-14(10-20-17)11-24-8-4-7-16(12-24)18-21-13-22-23-18/h9-10,13,15-16H,1-8,11-12H2,(H,21,22,23)
• InChIKey: SRCKGIUEYQARTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.732021
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6366295
• LogD (pH = 7.4): 1.1091388
• Log P: 1.7671369
• Molar Refractivity: 96.3455 cm^3
• Polarizability: 36.076218 Å^3
• Polar Surface Area: 70.59 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: 1.19
• LOG S: -1.59
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4