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

• ChemBase ID: 360303
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(=O)[nH]ccc2cc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc3c(c2)c(=O)[nH]cc3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H18N4O2/c1-25-9-8-20-17-11-15(14-5-7-21-18(14)23-17)13-3-2-12-4-6-22-19(24)16(12)10-13/h2-7,10-11H,8-9H2,1H3,(H,22,24)(H2,20,21,23)
• InChIKey: IOQHSEFLRCKKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2H-isoquinolin-1-one
• Synonyms: 7-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.756271
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6068912
• LogD (pH = 7.4): 2.2209213
• Log P: 2.2402668
• Molar Refractivity: 99.005 cm^3
• Polarizability: 37.90158 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.72
• LOG S: -3.11
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 5