2-amino-4-(6-methyl-2H-1,3-benzodioxol-5-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 553849
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: c1(c(c(nc2c1COCC2)N)C#N)c1cc2c(cc1C)OCO2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3OCOc3cc1C)COCC2
• InChI: InChI=1S/C17H15N3O3/c1-9-4-14-15(23-8-22-14)5-10(9)16-11(6-18)17(19)20-13-2-3-21-7-12(13)16/h4-5H,2-3,7-8H2,1H3,(H2,19,20)
• InChIKey: UJJHMZJGGACEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(6-methyl-2H-1,3-benzodioxol-5-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(6-methyl-2H-1,3-benzodioxol-5-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(6-methyl-1,3-benzodioxol-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.477818
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.101451
• LogD (pH = 7.4): 2.1065052
• Log P: 2.10657
• Molar Refractivity: 84.8798 cm^3
• Polarizability: 32.9818 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -4.27
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 1