2-methyl-6-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase ID: 563727
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c(N2CCC(c3nc(nc(c3)O)C)CC2)ccc2c1[nH]cc2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C17H19N5O/c1-11-19-14(10-16(23)20-11)12-5-8-22(9-6-12)15-3-2-13-4-7-18-17(13)21-15/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,18,21)(H,19,20,23)
• InChIKey: YZHOLCCXHJQWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-4-yl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.692646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8266447
• LogD (pH = 7.4): 3.373722
• Log P: 3.388532
• Molar Refractivity: 89.6531 cm^3
• Polarizability: 33.684982 Å^3
• Polar Surface Area: 77.93 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: 0.42
• LOG S: -1.81
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 2