2-amino-4-(6-ethoxypyridin-3-yl)-6-(1-methyl-1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 551458
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: c1(c(nc(c2n(ccc2)C)cc1c1cnc(cc1)OCC)N)C#N
• Canonical SMILES: CCOc1ccc(cn1)c1cc(nc(c1C#N)N)c1cccn1C
• InChI: InChI=1S/C18H17N5O/c1-3-24-17-7-6-12(11-21-17)13-9-15(16-5-4-8-23(16)2)22-18(20)14(13)10-19/h4-9,11H,3H2,1-2H3,(H2,20,22)
• InChIKey: UDFJRTMDOUCKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(6-ethoxypyridin-3-yl)-6-(1-methyl-1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(6-ethoxypyridin-3-yl)-6-(1-methylpyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2'-amino-6-ethoxy-6'-(1-methyl-1H-pyrrol-2-yl)-3,4'-bipyridine-3'-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.129549
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.856279
• LogD (pH = 7.4): 2.8569765
• Log P: 2.8569853
• Molar Refractivity: 93.4384 cm^3
• Polarizability: 37.27178 Å^3
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -4.78
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 4