4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine

• ChemBase ID: 744960
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c(C2CN(c3cc(ncn3)COC)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-27-14-19-11-20(23-15-22-19)26-9-5-8-17(13-26)21-18(12-24-25-21)10-16-6-3-2-4-7-16/h2-4,6-7,11-12,15,17H,5,8-10,13-14H2,1H3,(H,24,25)
• InChIKey: VCYHRHPMZOXMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 4-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• Synonyms: 4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2474658
• LogD (pH = 7.4): 3.2600935
• Log P: 3.2602568
• Molar Refractivity: 108.5752 cm^3
• Polarizability: 40.202255 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.02
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 6