7-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 651937
• Molecular Formular: C22H18N4O2
• Molecular Mass: 370.40392
• Monoisotopic Mass: 370.14297584
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(C(=O)CCO2)cc1)NCc1cnccc1
• Canonical SMILES: O=C1CCOc2c1ccc(c2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H18N4O2/c27-19-6-9-28-20-10-15(3-4-17(19)20)18-11-21(26-22-16(18)5-8-24-22)25-13-14-2-1-7-23-12-14/h1-5,7-8,10-12H,6,9,13H2,(H2,24,25,26)
• InChIKey: VXEICCHBNSDWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2,3-dihydro-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1943963
• LogD (pH = 7.4): 2.7673454
• Log P: 2.781377
• Molar Refractivity: 108.0457 cm^3
• Polarizability: 42.139713 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -3.13
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4