2-amino-4-(2-methyl-1H-imidazol-4-yl)-5H-chromeno[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 555698
• Molecular Formular: C17H13N5O
• Molecular Mass: 303.31802
• Monoisotopic Mass: 303.11201006
• SMILES: c12c(c(c3nc([nH]c3)C)c(c(n1)N)C#N)COc1c2cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]c(n1)C)COc1c2cccc1
• InChI: InChI=1S/C17H13N5O/c1-9-20-7-13(21-9)15-11(6-18)17(19)22-16-10-4-2-3-5-14(10)23-8-12(15)16/h2-5,7H,8H2,1H3,(H2,19,22)(H,20,21)
• InChIKey: BNUQJOPRTZNYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methyl-1H-imidazol-4-yl)-5H-chromeno[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-methyl-1H-imidazol-4-yl)-5H-chromeno[4,3-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-methyl-1H-imidazol-4-yl)-5H-chromeno[4,3-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.507011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1737224
• LogD (pH = 7.4): 2.00062
• Log P: 2.0415032
• Molar Refractivity: 86.5783 cm^3
• Polarizability: 34.703606 Å^3
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -5.22
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 1