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

• ChemBase ID: 351684
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c(N2CC(c3nc(nc(c3)O)C)CCC2)ccc2c1[nH]cc2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C17H19N5O/c1-11-19-14(9-16(23)20-11)13-3-2-8-22(10-13)15-5-4-12-6-7-18-17(12)21-15/h4-7,9,13H,2-3,8,10H2,1H3,(H,18,21)(H,19,20,23)
• InChIKey: VGTMLURAHPPQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 0.43
• LOG S: -1.82

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.670643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.976963
• LogD (pH = 7.4): 3.5198703
• Log P: 3.5344715
• Molar Refractivity: 89.4991 cm^3
• Polarizability: 33.684574 Å^3
• Polar Surface Area: 77.93 Å^2