2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-ethyl-1H-pyrazol-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 703039
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: c1(c(c2[nH]nc(c2)CC)cc(nc1N)c1cc2c(OCCO2)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]nc(c1)CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H17N5O2/c1-2-12-8-16(24-23-12)13-9-15(22-19(21)14(13)10-20)11-3-4-17-18(7-11)26-6-5-25-17/h3-4,7-9H,2,5-6H2,1H3,(H2,21,22)(H,23,24)
• InChIKey: SGSUBZZHWLUFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-ethyl-1H-pyrazol-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-ethyl-2H-pyrazol-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-ethyl-1H-pyrazol-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.67024
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6252222
• LogD (pH = 7.4): 2.6267066
• Log P: 2.626726
• Molar Refractivity: 98.2777 cm^3
• Polarizability: 39.025288 Å^3
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.28
• LOG S: -4.8
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 3