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

• ChemBase ID: 848032
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: n1c(cc(c2c1[nH]cc2)Cl)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H18ClN5O/c1-10-20-14(9-16(24)21-10)11-3-6-23(7-4-11)15-8-13(18)12-2-5-19-17(12)22-15/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,19,22)(H,20,21,24)
• InChIKey: ZYPJPGQWNCATAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.685069
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.897679
• LogD (pH = 7.4): 3.951978
• Log P: 3.95272
• Molar Refractivity: 94.4579 cm^3
• Polarizability: 35.58268 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: 1.48
• LOG S: -2.97
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 2