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

• ChemBase ID: 816424
• Molecular Formular: C17H11N3O3
• Molecular Mass: 305.28754
• Monoisotopic Mass: 305.08004123
• SMILES: c1(c(cc(nc1N)c1cc2c(OCO2)cc1)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccco1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H11N3O3/c18-8-12-11(14-2-1-5-21-14)7-13(20-17(12)19)10-3-4-15-16(6-10)23-9-22-15/h1-7H,9H2,(H2,19,20)
• InChIKey: JMZLIHLBNKISNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.98354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7409031
• LogD (pH = 7.4): 2.7409813
• Log P: 2.7409823
• Molar Refractivity: 82.6948 cm^3
• Polarizability: 33.6416 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -4.94
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2