4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2,5-dimethylpyrimidine

• ChemBase ID: 573793
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)nc(ncc1C)C
• Canonical SMILES: Cc1ncc(c(n1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)C
• InChI: InChI=1S/C21H25N5/c1-15-12-22-16(2)24-21(15)26-10-6-9-18(14-26)20-19(13-23-25-20)11-17-7-4-3-5-8-17/h3-5,7-8,12-13,18H,6,9-11,14H2,1-2H3,(H,23,25)
• InChIKey: LRCMXQMDWSGRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2,5-dimethylpyrimidine
• IUPAC Traditional name: 4-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2,5-dimethylpyrimidine
• Synonyms: 4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2,5-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6869178
• LogD (pH = 7.4): 4.3542666
• Log P: 4.3760085
• Molar Refractivity: 107.1959 cm^3
• Polarizability: 39.367054 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -4.76
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4