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

• ChemBase ID: 416109
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(cc(=O)[nH]c2cc1)C)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc3c(c2)c(C)cc(=O)[nH]3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H20N4O2/c1-12-9-19(25)23-17-4-3-13(10-15(12)17)16-11-18(21-7-8-26-2)24-20-14(16)5-6-22-20/h3-6,9-11H,7-8H2,1-2H3,(H,23,25)(H2,21,22,24)
• InChIKey: FBANBBUWCVGNTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methyl-1H-quinolin-2-one
• Synonyms: 6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.741808
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1381464
• LogD (pH = 7.4): 2.7905242
• Log P: 2.8125741
• Molar Refractivity: 105.1304 cm^3
• Polarizability: 39.955467 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: 2.74
• LOG S: -4.08
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 5