N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 830964
• Molecular Formular: C14H18N6
• Molecular Mass: 270.33292
• Monoisotopic Mass: 270.15929461
• SMILES: n1c(n(nc1C)CCCNc1nc2[nH]ccc2cc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C14H18N6/c1-10-17-11(2)20(19-10)9-3-7-15-13-5-4-12-6-8-16-14(12)18-13/h4-6,8H,3,7,9H2,1-2H3,(H2,15,16,18)
• InChIKey: SVAQMOATUVSUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98210704
• LogD (pH = 7.4): 1.6605246
• Log P: 1.6832622
• Molar Refractivity: 91.5445 cm^3
• Polarizability: 29.5971 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -2.11
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5