5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-phenylpyrimidin-2-amine

• ChemBase ID: 620872
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C21H24N6O/c1-2-14-12-24-26-18(14)16-8-10-27(11-9-16)20(28)17-13-23-21(22)25-19(17)15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11H2,1H3,(H,24,26)(H2,22,23,25)
• InChIKey: DSOMTCKATRRYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• Synonyms: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-4-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167233
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6047058
• LogD (pH = 7.4): 2.606057
• Log P: 2.6060743
• Molar Refractivity: 111.0744 cm^3
• Polarizability: 41.952156 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -3.46
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4