2-amino-7-methoxy-4-(oxolan-3-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase ID: 619506
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c12c(c(c(c(n1)N)C#N)C1COCC1)Cc1c2ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)Cc1c2nc(c(c1C1COCC1)C#N)N
• InChI: InChI=1S/C18H17N3O2/c1-22-12-2-3-13-11(6-12)7-14-16(10-4-5-23-9-10)15(8-19)18(20)21-17(13)14/h2-3,6,10H,4-5,7,9H2,1H3,(H2,20,21)
• InChIKey: NBVAQQHJTKTUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-methoxy-4-(oxolan-3-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-7-methoxy-4-(oxolan-3-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-7-methoxy-4-(tetrahydrofuran-3-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.190105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4251757
• LogD (pH = 7.4): 2.4270012
• Log P: 2.4270318
• Molar Refractivity: 88.6053 cm^3
• Polarizability: 34.14906 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: 2.99
• LOG S: -5.37
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2