1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 669135
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nc(nc(c1)N1CCC(c2ncc(cc2)C)(CC1)O)C)n1nccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C19H22N6O/c1-14-4-5-16(20-13-14)19(26)6-10-24(11-7-19)17-12-18(23-15(2)22-17)25-9-3-8-21-25/h3-5,8-9,12-13,26H,6-7,10-11H2,1-2H3
• InChIKey: FUAMSNPXQNPTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2264518
• LogD (pH = 7.4): 2.4512591
• Log P: 2.529681
• Molar Refractivity: 101.5028 cm^3
• Polarizability: 37.406162 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.397721

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.17
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3