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

• ChemBase ID: 471404
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(C(=O)CCO2)cc1)NC1CCNCC1
• Canonical SMILES: O=C1CCOc2c1ccc(c2)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H22N4O2/c26-18-6-10-27-19-11-13(1-2-16(18)19)17-12-20(24-14-3-7-22-8-4-14)25-21-15(17)5-9-23-21/h1-2,5,9,11-12,14,22H,3-4,6-8,10H2,(H2,23,24,25)
• InChIKey: ZBWMOIQHBRKERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293142
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8221467
• LogD (pH = 7.4): -0.5905071
• Log P: 1.9183346
• Molar Refractivity: 105.7464 cm^3
• Polarizability: 41.60923 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.9
• LOG S: -3.31
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 3