2-(3-{2-amino-3-cyano-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-4-yl}-1H-indol-1-yl)acetamide

• ChemBase ID: 479671
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(c2c(c(nc3c2CCCCC3)N)C#N)cn(c2c1cccc2)CC(=O)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c3c1cccc3)CC(=O)N)CCCCC2
• InChI: InChI=1S/C21H21N5O/c22-10-15-20(14-7-2-1-3-8-17(14)25-21(15)24)16-11-26(12-19(23)27)18-9-5-4-6-13(16)18/h4-6,9,11H,1-3,7-8,12H2,(H2,23,27)(H2,24,25)
• InChIKey: CHPWUPHVGJDXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2-amino-3-cyano-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-4-yl}-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-{2-amino-3-cyano-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-4-yl}indol-1-yl)acetamide
• Synonyms: 2-[3-(2-amino-3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl)-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7739995
• LogD (pH = 7.4): 2.7884567
• Log P: 2.788644
• Molar Refractivity: 105.3222 cm^3
• Polarizability: 41.806816 Å^3
• Polar Surface Area: 110.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.87
• LOG S: -5.39
• Polar Surface Area: 110.72 Å^2
• Rotatable Bonds: 3