pyridin-2-yl(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanol

• ChemBase ID: 829843
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H19N5O/c23-15(14-3-1-2-7-18-14)12-5-9-22(10-6-12)17-13-4-8-19-16(13)20-11-21-17/h1-4,7-8,11-12,15,23H,5-6,9-10H2,(H,19,20,21)
• InChIKey: FTXYHVSQXLGXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-2-yl(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanol
• IUPAC Traditional name: pyridin-2-yl(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanol
• Synonyms: pyridin-2-yl[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.25641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24662738
• LogD (pH = 7.4): 1.6013625
• Log P: 1.79735
• Molar Refractivity: 88.7246 cm^3
• Polarizability: 33.849884 Å^3
• Polar Surface Area: 77.93 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: 1.19
• LOG S: -1.17
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 3