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

• ChemBase ID: 446902
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c([nH]nc1)C1CCN(c2cc(ncn2)COC)CC1)Cc1ccccc1
• Canonical SMILES: COCc1ncnc(c1)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-27-14-19-12-20(23-15-22-19)26-9-7-17(8-10-26)21-18(13-24-25-21)11-16-5-3-2-4-6-16/h2-6,12-13,15,17H,7-11,14H2,1H3,(H,24,25)
• InChIKey: VACMTOAKVUMTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -4.01
• Polar Surface Area: 66.93 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.065919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2057128
• LogD (pH = 7.4): 3.2185342
• Log P: 3.2187002
• Molar Refractivity: 108.674 cm^3
• Polarizability: 40.20265 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 6