2-amino-4-[5-(oxan-2-yl)thiophen-2-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 790428
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)sc(cc1)C1OCCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(s1)C1CCCCO1)COCC2
• InChI: InChI=1S/C18H19N3O2S/c19-9-11-17(12-10-22-8-6-13(12)21-18(11)20)16-5-4-15(24-16)14-3-1-2-7-23-14/h4-5,14H,1-3,6-8,10H2,(H2,20,21)
• InChIKey: MXVZXTULBBFHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(oxan-2-yl)thiophen-2-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(oxan-2-yl)thiophen-2-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.317808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.664672
• LogD (pH = 7.4): 2.6654031
• Log P: 2.6654127
• Molar Refractivity: 94.125 cm^3
• Polarizability: 36.589596 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.54
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2