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

• ChemBase ID: 644836
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c12c(n[nH]c1CCN(c1nc(N3CC(O)CCC3)ccn1)C2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)c1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C22H26N6O2/c1-30-17-6-2-4-15(12-17)21-18-14-28(11-8-19(18)25-26-21)22-23-9-7-20(24-22)27-10-3-5-16(29)13-27/h2,4,6-7,9,12,16,29H,3,5,8,10-11,13-14H2,1H3,(H,25,26)
• InChIKey: JMRLTHRVVUJBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229291
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8252194
• LogD (pH = 7.4): 2.84637
• Log P: 2.949779
• Molar Refractivity: 118.1674 cm^3
• Polarizability: 44.490242 Å^3
• Polar Surface Area: 90.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.29
• LOG S: -4.97
• Polar Surface Area: 90.4 Å^2
• Rotatable Bonds: 4