4-methyl-2-phenyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine

• ChemBase ID: 468227
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: n1c(N2CC(c3[nH]ncc3)CCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H21N5/c1-14-12-18(22-19(21-14)15-6-3-2-4-7-15)24-11-5-8-16(13-24)17-9-10-20-23-17/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,20,23)
• InChIKey: GAXLZGLVNANLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0846605
• LogD (pH = 7.4): 3.8175142
• Log P: 3.8430755
• Molar Refractivity: 107.7957 cm^3
• Polarizability: 36.524746 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.19
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3