5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine

• ChemBase ID: 542112
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C19H27N5O/c1-5-14-10-21-23-17(14)15-6-8-24(9-7-15)19(25)16-11-20-18(12(2)3)22-13(16)4/h10-12,15H,5-9H2,1-4H3,(H,21,23)
• InChIKey: CSGZVMYELQLSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 5-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-isopropyl-4-methylpyrimidine
• Synonyms: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-isopropyl-4-methylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.479912
• LogD (pH = 7.4): 2.48016
• Log P: 2.480163
• Molar Refractivity: 100.0811 cm^3
• Polarizability: 37.076244 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.12
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4