N-(pyridin-3-ylmethyl)-4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 338135
• Molecular Formular: C20H16N8
• Molecular Mass: 368.39464
• Monoisotopic Mass: 368.14979255
• SMILES: n1n[nH]c(n1)c1ccc(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)cc1
• Canonical SMILES: c1ccc(cn1)CNc1cc(c2ccc(cc2)c2nnn[nH]2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H16N8/c1-2-13(11-21-8-1)12-23-18-10-17(16-7-9-22-20(16)24-18)14-3-5-15(6-4-14)19-25-27-28-26-19/h1-11H,12H2,(H2,22,23,24)(H,25,26,27,28)
• InChIKey: PQKRIVLPTYUKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-(3-pyridinylmethyl)-4-[4-(1H-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5943866
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0495206
• LogD (pH = 7.4): 1.1091825
• Log P: 1.0076951
• Molar Refractivity: 120.4016 cm^3
• Polarizability: 41.95429 Å^3
• Polar Surface Area: 108.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.56
• LOG S: -2.77
• Polar Surface Area: 108.06 Å^2
• Rotatable Bonds: 5