5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-(3-phenylpiperidin-1-yl)pyrimidine

• ChemBase ID: 446237
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c1(c2nc(N3CC(c4ccccc4)CCC3)ncc2C)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H23N5/c1-15-13-21-20(23-19(15)18-10-11-22-24(18)2)25-12-6-9-17(14-25)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3
• InChIKey: PQWFHKLECWYJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-(3-phenylpiperidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-methyl-4-(2-methylpyrazol-3-yl)-2-(3-phenylpiperidin-1-yl)pyrimidine
• Synonyms: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-(3-phenylpiperidin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0776296
• LogD (pH = 7.4): 4.0800357
• Log P: 4.0800667
• Molar Refractivity: 112.3918 cm^3
• Polarizability: 38.985962 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.17
• LOG S: -5.19
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3