6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N2,N2-diethylpyrimidine-2,4-diamine

• ChemBase ID: 540559
• Molecular Formular: C15H19N7
• Molecular Mass: 297.35826
• Monoisotopic Mass: 297.17019364
• SMILES: c1(nc(cc(n1)c1c2c(nc(c1)N)[nH]cc2)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)cc(n1)c1cc(N)nc2c1cc[nH]2)CC
• InChI: InChI=1S/C15H19N7/c1-3-22(4-2)15-19-11(8-13(17)21-15)10-7-12(16)20-14-9(10)5-6-18-14/h5-8H,3-4H2,1-2H3,(H3,16,18,20)(H2,17,19,21)
• InChIKey: NUIVXYXKZZJXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N2,N2-diethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N2,N2-diethylpyrimidine-2,4-diamine
• Synonyms: 6-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-N~2~,N~2~-diethyl-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.844165
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3290443
• LogD (pH = 7.4): 2.318687
• Log P: 2.3628716
• Molar Refractivity: 90.2683 cm^3
• Polarizability: 33.925694 Å^3
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.92
• LOG S: -3.86
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 4