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

• ChemBase ID: 509223
• Molecular Formular: C15H14N8
• Molecular Mass: 306.32526
• Monoisotopic Mass: 306.13414249
• SMILES: c1(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)n(nnn1)C
• Canonical SMILES: Cn1nnnc1c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C15H14N8/c1-23-15(20-21-22-23)12-8-13(19-14-11(12)5-7-17-14)18-9-10-4-2-3-6-16-10/h2-8H,9H2,1H3,(H2,17,18,19)
• InChIKey: SFAKCFWRSWKVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.63249
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2534516
• LogD (pH = 7.4): 1.2811791
• Log P: 1.2815418
• Molar Refractivity: 109.9592 cm^3
• Polarizability: 32.74992 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -1.11
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 4