2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 564075
• Molecular Formular: C17H16N6
• Molecular Mass: 304.34914
• Monoisotopic Mass: 304.14364454
• SMILES: c1(c(nc(cc1c1cnc(N(C)C)cc1)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(nc1)N(C)C)c1ccc[nH]1
• InChI: InChI=1S/C17H16N6/c1-23(2)16-6-5-11(10-21-16)12-8-15(14-4-3-7-20-14)22-17(19)13(12)9-18/h3-8,10,20H,1-2H3,(H2,19,22)
• InChIKey: RNCFJRVUNFZUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0345402
• LogD (pH = 7.4): 2.5293412
• Log P: 2.5422163
• Molar Refractivity: 91.7585 cm^3
• Polarizability: 35.983852 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -3.99
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 3