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

• ChemBase ID: 608354
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n1c(N2Cc3c([nH]cn3)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H20N6O/c22-11-2-1-6-20(8-11)14-3-5-16-15(19-14)21-7-4-12-13(9-21)18-10-17-12/h3,5,10-11,22H,1-2,4,6-9H2,(H,17,18)
• InChIKey: GRQFWXAHPBPNIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.028074
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1680217
• LogD (pH = 7.4): 0.57520753
• Log P: 0.7331924
• Molar Refractivity: 85.6852 cm^3
• Polarizability: 31.064356 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.15
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 2