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

• ChemBase ID: 756951
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c1(c([nH]nc1)C1CCN(Cc2nc(ncc2)C(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)c1[nH]ncc1Cc1ccccc1)C
• InChI: InChI=1S/C23H29N5/c1-17(2)23-24-11-8-21(26-23)16-28-12-9-19(10-13-28)22-20(15-25-27-22)14-18-6-4-3-5-7-18/h3-8,11,15,17,19H,9-10,12-14,16H2,1-2H3,(H,25,27)
• InChIKey: UUXAIYGNTJCRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5721948
• LogD (pH = 7.4): 4.0653133
• Log P: 4.2788277
• Molar Refractivity: 114.7333 cm^3
• Polarizability: 43.528297 Å^3
• Polar Surface Area: 57.7 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: -3.1
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6