2-amino-4-(2-methoxypyrimidin-5-yl)-5H-chromeno[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 750683
• Molecular Formular: C18H13N5O2
• Molecular Mass: 331.32812
• Monoisotopic Mass: 331.10692468
• SMILES: c12c(c(c(c(n1)N)C#N)c1cnc(nc1)OC)COc1c2cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)COc1c2cccc1
• InChI: InChI=1S/C18H13N5O2/c1-24-18-21-7-10(8-22-18)15-12(6-19)17(20)23-16-11-4-2-3-5-14(11)25-9-13(15)16/h2-5,7-8H,9H2,1H3,(H2,20,23)
• InChIKey: ACEJHMMQPBWJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methoxypyrimidin-5-yl)-5H-chromeno[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-methoxypyrimidin-5-yl)-5H-chromeno[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-methoxypyrimidin-5-yl)-5H-chromeno[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.064165
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.248611
• LogD (pH = 7.4): 2.248662
• Log P: 2.2486627
• Molar Refractivity: 92.6283 cm^3
• Polarizability: 36.84101 Å^3
• Polar Surface Area: 106.94 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1
• Log P: 2.7
• LOG S: -5.3
• Polar Surface Area: 106.94 Å^2