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

• ChemBase ID: 508720
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: c1(c([nH]nc1C)C)CN1CCC(c2ncncc2)CC1
• Canonical SMILES: Cc1[nH]nc(c1CN1CCC(CC1)c1ccncn1)C
• InChI: InChI=1S/C15H21N5/c1-11-14(12(2)19-18-11)9-20-7-4-13(5-8-20)15-3-6-16-10-17-15/h3,6,10,13H,4-5,7-9H2,1-2H3,(H,18,19)
• InChIKey: PDXVUVYWHMCMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.825023
• LogD (pH = 7.4): -0.06862383
• Log P: 1.02732
• Molar Refractivity: 81.0813 cm^3
• Polarizability: 30.228863 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -1.75
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3