(5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-indol-2-yl)methanol

• ChemBase ID: 690474
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2cc([nH]c2cc1)CO)NCc1cnccc1
• Canonical SMILES: OCc1[nH]c2c(c1)cc(cc2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H19N5O/c28-13-17-9-16-8-15(3-4-20(16)26-17)19-10-21(27-22-18(19)5-7-24-22)25-12-14-2-1-6-23-11-14/h1-11,26,28H,12-13H2,(H2,24,25,27)
• InChIKey: INTCSCVVRFYYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-indol-2-yl)methanol
• IUPAC Traditional name: (5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-indol-2-yl)methanol
• Synonyms: (5-{6-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-indol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.469543
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.0000055
• LogD (pH = 7.4): 2.6748059
• Log P: 2.6944726
• Molar Refractivity: 110.8193 cm^3
• Polarizability: 44.35111 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.99
• LOG S: -3.4
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5