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

• ChemBase ID: 469536
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2cc(ncc2cc1)N)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2ccc3c(c2)cc(nc3)N)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C20H22N6/c1-26(2)8-7-22-19-11-17(16-5-6-23-20(16)25-19)13-3-4-14-12-24-18(21)10-15(14)9-13/h3-6,9-12H,7-8H2,1-2H3,(H2,21,24)(H2,22,23,25)
• InChIKey: MWUPVPHNPFQCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)isoquinolin-3-amine
• IUPAC Traditional name: 6-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)isoquinolin-3-amine
• Synonyms: N'-[4-(3-aminoisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,N-dimethylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047321
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7509743
• LogD (pH = 7.4): 0.9977077
• Log P: 2.492239
• Molar Refractivity: 107.91 cm^3
• Polarizability: 42.83043 Å^3
• Polar Surface Area: 82.86 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: 2.68
• LOG S: -4.12
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5