N2,N2-dimethyl-6-[({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]-1,3,5-triazine-2,4-diamine

• ChemBase ID: 642225
• Molecular Formular: C13H16N8
• Molecular Mass: 284.31974
• Monoisotopic Mass: 284.14979255
• SMILES: c1(nc(nc(n1)CNc1nc2[nH]ccc2cc1)N)N(C)C
• Canonical SMILES: Nc1nc(CNc2ccc3c(n2)[nH]cc3)nc(n1)N(C)C
• InChI: InChI=1S/C13H16N8/c1-21(2)13-19-10(18-12(14)20-13)7-16-9-4-3-8-5-6-15-11(8)17-9/h3-6H,7H2,1-2H3,(H2,15,16,17)(H2,14,18,19,20)
• InChIKey: KFAZKEASMZCQOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-6-[({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: N2,N2-dimethyl-6-({1H-pyrrolo[2,3-b]pyridin-6-ylamino}methyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N,N-dimethyl-6-[(1H-pyrrolo[2,3-b]pyridin-6-ylamino)methyl]-1,3,5-triazine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.290898
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.4412811
• LogD (pH = 7.4): 2.0719852
• Log P: 2.0911214
• Molar Refractivity: 85.0554 cm^3
• Polarizability: 29.83405 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.93
• LOG S: -1.79
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 4