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

• ChemBase ID: 514944
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cnc(nc2)C2CCCCC2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H26N6/c1-13-21-18(23-22-13)16-8-5-9-24(16)12-14-10-19-17(20-11-14)15-6-3-2-4-7-15/h10-11,15-16H,2-9,12H2,1H3,(H,21,22,23)
• InChIKey: OMQMGNBPCHAGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.359386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5616472
• LogD (pH = 7.4): 3.029301
• Log P: 3.0859463
• Molar Refractivity: 95.8034 cm^3
• Polarizability: 36.064102 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: 0.95
• LOG S: -1.38
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4