2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-ol

• ChemBase ID: 702325
• Molecular Formular: C18H15N5O
• Molecular Mass: 317.3446
• Monoisotopic Mass: 317.12766013
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1ncccc1O
• Canonical SMILES: Oc1cccnc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H15N5O/c24-15-4-2-7-20-17(15)14-9-16(23-18-13(14)5-8-21-18)22-11-12-3-1-6-19-10-12/h1-10,24H,11H2,(H2,21,22,23)
• InChIKey: YCZQMRLCNZOJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-ol
• IUPAC Traditional name: 2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-ol
• Synonyms: 2-{6-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.025579
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1169465
• LogD (pH = 7.4): 2.2945292
• Log P: 2.3076718
• Molar Refractivity: 92.4914 cm^3
• Polarizability: 36.334873 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.51
• LOG S: -1.5
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 4