2-amino-4-{4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 323730
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(c(nc2c(c1c1ccc(cc1)OCCn1cncc1)COCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)OCCn1cncc1)COCC2
• InChI: InChI=1S/C20H19N5O2/c21-11-16-19(17-12-26-9-5-18(17)24-20(16)22)14-1-3-15(4-2-14)27-10-8-25-7-6-23-13-25/h1-4,6-7,13H,5,8-10,12H2,(H2,22,24)
• InChIKey: OGMUVQKRJVLOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-{4-[2-(imidazol-1-yl)ethoxy]phenyl}-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-{4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.49236
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1822594
• LogD (pH = 7.4): 1.6527554
• Log P: 1.7191708
• Molar Refractivity: 102.4754 cm^3
• Polarizability: 39.4395 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.86
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 5