1-(2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 725000
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c12c(n[nH]c1CCN(c1nc(N3CCC(CC3)O)ccn1)C2)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c28-16-7-11-26(12-8-16)19-6-10-22-21(23-19)27-13-9-18-17(14-27)20(25-24-18)15-4-2-1-3-5-15/h1-6,10,16,28H,7-9,11-14H2,(H,24,25)
• InChIKey: KJBUQCYJHCYNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)piperidin-4-ol
• Synonyms: 1-[2-(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.321127
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.514143
• LogD (pH = 7.4): 2.542012
• Log P: 2.6500473
• Molar Refractivity: 111.925 cm^3
• Polarizability: 41.97387 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -4.19
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 3