2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(4-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 488696
• Molecular Formular: C17H13N5O2
• Molecular Mass: 319.31742
• Monoisotopic Mass: 319.10692468
• SMILES: c1(c(c(nc(c1)c1cc2c(OCO2)cc1)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]cnc1C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H13N5O2/c1-9-16(21-7-20-9)11-5-13(22-17(19)12(11)6-18)10-2-3-14-15(4-10)24-8-23-14/h2-5,7H,8H2,1H3,(H2,19,22)(H,20,21)
• InChIKey: LYZRVKVTEWGQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(4-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(5-methyl-3H-imidazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-methyl-1H-imidazol-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.182748
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0122715
• LogD (pH = 7.4): 1.5914145
• Log P: 1.613637
• Molar Refractivity: 87.7277 cm^3
• Polarizability: 35.34172 Å^3
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.51
• LOG S: -4.79
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 2