N1-(pyridin-3-yl)-N3-{1H-pyrrolo[2,3-b]pyridin-6-yl}propane-1,3-diamine

• ChemBase ID: 720548
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: n1c2[nH]ccc2ccc1NCCCNc1cnccc1
• Canonical SMILES: C(CNc1cccnc1)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H17N5/c1-3-13(11-16-7-1)17-8-2-9-18-14-5-4-12-6-10-19-15(12)20-14/h1,3-7,10-11,17H,2,8-9H2,(H2,18,19,20)
• InChIKey: FVVCUKRJYDHBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(pyridin-3-yl)-N3-{1H-pyrrolo[2,3-b]pyridin-6-yl}propane-1,3-diamine
• IUPAC Traditional name: N1-(pyridin-3-yl)-N3-{1H-pyrrolo[2,3-b]pyridin-6-yl}propane-1,3-diamine
• Synonyms: N-pyridin-3-yl-N'-1H-pyrrolo[2,3-b]pyridin-6-ylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506748
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.41639814
• LogD (pH = 7.4): 1.3769736
• Log P: 1.4058194
• Molar Refractivity: 82.4388 cm^3
• Polarizability: 30.479902 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 0.96
• LOG S: -1.97
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 6