2-amino-6,7-dimethoxy-4-(piperidin-3-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase ID: 586639
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12c(c(c(c(n1)N)C#N)C1CNCCC1)Cc1c2ccc(c1OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1Cc1c2nc(c(c1C1CCCNC1)C#N)N
• InChI: InChI=1S/C20H22N4O2/c1-25-16-6-5-12-13(19(16)26-2)8-14-17(11-4-3-7-23-10-11)15(9-21)20(22)24-18(12)14/h5-6,11,23H,3-4,7-8,10H2,1-2H3,(H2,22,24)
• InChIKey: BPRCLMNBIAAHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6,7-dimethoxy-4-(piperidin-3-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6,7-dimethoxy-4-(piperidin-3-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-6,7-dimethoxy-4-piperidin-3-yl-5H-indeno[1,2-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0555105
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8131415
• LogD (pH = 7.4): 0.024281684
• Log P: 2.396501
• Molar Refractivity: 101.3504 cm^3
• Polarizability: 39.349022 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.44
• LOG S: -5.06
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 3