2-amino-4-(2,2-dimethyloxan-4-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 701732
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(c(nc(cc1C1CC(OCC1)(C)C)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCOC(C1)(C)C)c1ccc[nH]1
• InChI: InChI=1S/C17H20N4O/c1-17(2)9-11(5-7-22-17)12-8-15(14-4-3-6-20-14)21-16(19)13(12)10-18/h3-4,6,8,11,20H,5,7,9H2,1-2H3,(H2,19,21)
• InChIKey: HOOKYPRQBIFPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-(1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.439038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.528271
• LogD (pH = 7.4): 2.5297873
• Log P: 2.5298066
• Molar Refractivity: 86.8342 cm^3
• Polarizability: 33.836876 Å^3
• Polar Surface Area: 87.72 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: 2.86
• LOG S: -4.07
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 2