2-ethyl-4-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyrimidine

• ChemBase ID: 315410
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: c1(nc(nc(c1)C)CC)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1nc(C)cc(n1)N1CCCC(C1)c1[nH]ncc1CC
• InChI: InChI=1S/C17H25N5/c1-4-13-10-18-21-17(13)14-7-6-8-22(11-14)16-9-12(3)19-15(5-2)20-16/h9-10,14H,4-8,11H2,1-3H3,(H,18,21)
• InChIKey: RJADNZKDIZTYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2482378
• LogD (pH = 7.4): 3.4640663
• Log P: 3.568752
• Molar Refractivity: 91.2781 cm^3
• Polarizability: 33.44841 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.01
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4