2-amino-6-(indolizin-2-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 335675
• Molecular Formular: C19H13N5
• Molecular Mass: 311.34002
• Monoisotopic Mass: 311.11709544
• SMILES: c1(cn2c(c1)cccc2)c1nc(c(c(c1)c1cnccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1cc2n(c1)cccc2
• InChI: InChI=1S/C19H13N5/c20-10-17-16(13-4-3-6-22-11-13)9-18(23-19(17)21)14-8-15-5-1-2-7-24(15)12-14/h1-9,11-12H,(H2,21,23)
• InChIKey: GJJODBQOHRLARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.188055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.432506
• LogD (pH = 7.4): 2.4757566
• Log P: 2.4763439
• Molar Refractivity: 94.4628 cm^3
• Polarizability: 38.07421 Å^3
• Polar Surface Area: 80.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -4.81
• Polar Surface Area: 80.0 Å^2
• Rotatable Bonds: 2