N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 686129
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n12c(nnc1CCCCC2)CNc1nc2[nH]ccc2cc1
• Canonical SMILES: C1CCn2c(CC1)nnc2CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H18N6/c1-2-4-13-19-20-14(21(13)9-3-1)10-17-12-6-5-11-7-8-16-15(11)18-12/h5-8H,1-4,9-10H2,(H2,16,17,18)
• InChIKey: PNJMKSUAYSGITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8443871
• LogD (pH = 7.4): 1.4517461
• Log P: 1.4706321
• Molar Refractivity: 83.9928 cm^3
• Polarizability: 30.797476 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.47
• LOG S: -2.52
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3