N-methyl-4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 502898
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c2c3c(nc(c2)NC)[nH]cc3)c1
• Canonical SMILES: CNc1cc(c2ccc3c(c2)c(ncn3)N2CCN(CC2)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C21H23N7/c1-22-19-12-16(15-5-6-23-20(15)26-19)14-3-4-18-17(11-14)21(25-13-24-18)28-9-7-27(2)8-10-28/h3-6,11-13H,7-10H2,1-2H3,(H2,22,23,26)
• InChIKey: DZHAUXSFGUFDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-methyl-4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-methyl-4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048749
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.16032824
• LogD (pH = 7.4): 2.5081608
• Log P: 2.9376962
• Molar Refractivity: 114.1184 cm^3
• Polarizability: 44.84597 Å^3
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -3.96
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 3