5-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine

• ChemBase ID: 724285
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c(C2CN(Cc3cnc(nc3)COC)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-28-16-21-23-11-18(12-24-21)14-27-9-5-8-19(15-27)22-20(13-25-26-22)10-17-6-3-2-4-7-17/h2-4,6-7,11-13,19H,5,8-10,14-16H2,1H3,(H,25,26)
• InChIKey: UEPUEBSACWQSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17173904
• LogD (pH = 7.4): 1.9578921
• Log P: 2.7498333
• Molar Refractivity: 112.4087 cm^3
• Polarizability: 42.43626 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -2.58
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 7