N3-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 544479
• Molecular Formular: C15H16ClN5
• Molecular Mass: 301.77404
• Monoisotopic Mass: 301.10942322
• SMILES: c12c(c(cc(n1)NCCCNc1cnccc1)Cl)cc[nH]2
• Canonical SMILES: Clc1cc(NCCCNc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C15H16ClN5/c16-13-9-14(21-15-12(13)4-8-20-15)19-7-2-6-18-11-3-1-5-17-10-11/h1,3-5,8-10,18H,2,6-7H2,(H2,19,20,21)
• InChIKey: HFZJVIMPDCKCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: N-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-N'-pyridin-3-ylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4175205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6199116
• LogD (pH = 7.4): 2.002353
• Log P: 2.009864
• Molar Refractivity: 87.2436 cm^3
• Polarizability: 32.349854 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: 2.09
• LOG S: -3.19
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 6