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

• ChemBase ID: 481833
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c(c2c3c(n(cc3)C)ncc2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C17H19N5O/c1-21-10-6-14-13(4-7-19-17(14)21)16-18-8-5-15(20-16)22-9-2-3-12(23)11-22/h4-8,10,12,23H,2-3,9,11H2,1H3
• InChIKey: AIFOBUWODOSEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.278874
• LogD (pH = 7.4): 2.4430344
• Log P: 2.4455996
• Molar Refractivity: 100.1579 cm^3
• Polarizability: 34.464867 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.869826

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -2.79
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2