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

• ChemBase ID: 728198
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(ncnc2cc1)N)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2ccc3c(c2)c(N)ncn3)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C19H21N7/c1-26(2)8-7-21-17-10-14(13-5-6-22-19(13)25-17)12-3-4-16-15(9-12)18(20)24-11-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,20,23,24)(H2,21,22,25)
• InChIKey: IKUUFBXNANBZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 41.8956 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.047574
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1248095
• LogD (pH = 7.4): 0.7516722
• Log P: 2.1722512
• Molar Refractivity: 106.3592 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 1.75
• LOG S: -3.33