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

• ChemBase ID: 454099
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(=O)[nH]ccc2cc1)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2ccc3c(c2)c(=O)[nH]cc3)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C20H21N5O/c1-25(2)10-9-21-18-12-16(15-6-8-22-19(15)24-18)14-4-3-13-5-7-23-20(26)17(13)11-14/h3-8,11-12H,9-10H2,1-2H3,(H,23,26)(H2,21,22,24)
• InChIKey: GDLYXGATTDTOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.756321
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.90164
• LogD (pH = 7.4): 0.88679063
• Log P: 2.305887
• Molar Refractivity: 105.9806 cm^3
• Polarizability: 40.604477 Å^3
• Polar Surface Area: 73.05 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: 1.97
• LOG S: -3.42
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5