2-amino-6-(1H-indol-3-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 588678
• Molecular Formular: C19H13N5
• Molecular Mass: 311.34002
• Monoisotopic Mass: 311.11709544
• SMILES: c1(c2nc(c(c(c2)c2cnccc2)C#N)N)c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H13N5/c20-9-15-14(12-4-3-7-22-10-12)8-18(24-19(15)21)16-11-23-17-6-2-1-5-13(16)17/h1-8,10-11,23H,(H2,21,24)
• InChIKey: MQBQYBRAXVKSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(1H-indol-3-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(1H-indol-3-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• Synonyms: 2'-amino-6'-(1H-indol-3-yl)-3,4'-bipyridine-3'-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.819342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.894835
• LogD (pH = 7.4): 2.9380057
• Log P: 2.9385917
• Molar Refractivity: 93.4666 cm^3
• Polarizability: 38.804256 Å^3
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.26
• LOG S: -4.52
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 2