2-(4-benzoylpiperidin-1-yl)-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase ID: 487165
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2CCC(C(=O)c3ccccc3)CC2)ncc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)N1CCC(CC1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C23H27N5O/c1-4-28-17(3)21(16(2)26-28)20-10-13-24-23(25-20)27-14-11-19(12-15-27)22(29)18-8-6-5-7-9-18/h5-10,13,19H,4,11-12,14-15H2,1-3H3
• InChIKey: RMNOTQLMPDGJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzoylpiperidin-1-yl)-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC Traditional name: 2-(4-benzoylpiperidin-1-yl)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidine
• Synonyms: {1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-4-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.314354
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8099902
• LogD (pH = 7.4): 3.8125575
• Log P: 3.8125901
• Molar Refractivity: 127.4533 cm^3
• Polarizability: 44.548615 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -4.54
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5