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

• ChemBase ID: 747877
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: n1c([nH]c2c1cc(c1c3c(nc(c1)NCc1cnccc1)[nH]cc3)cc2)C(O)C
• Canonical SMILES: CC(c1[nH]c2c(n1)cc(cc2)c1cc(NCc2cccnc2)nc2c1cc[nH]2)O
• InChI: InChI=1S/C22H20N6O/c1-13(29)21-26-18-5-4-15(9-19(18)27-21)17-10-20(28-22-16(17)6-8-24-22)25-12-14-3-2-7-23-11-14/h2-11,13,29H,12H2,1H3,(H,26,27)(H2,24,25,28)
• InChIKey: KUEOPWBYYQVACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,3-benzodiazol-2-yl)ethanol
• Synonyms: 1-(5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-benzimidazol-2-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.016666
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.9165177
• LogD (pH = 7.4): 2.586184
• Log P: 2.6038983
• Molar Refractivity: 112.5867 cm^3
• Polarizability: 45.27442 Å^3
• Polar Surface Area: 102.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.04
• LOG S: -3.56
• Polar Surface Area: 102.51 Å^2
• Rotatable Bonds: 5