2-[3-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-1H-indol-1-yl]acetamide

• ChemBase ID: 674647
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(c2c(c(nc3c2CCCC3)N)C#N)cn(c2c1cccc2)CC(=O)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c3c1cccc3)CC(=O)N)CCCC2
• InChI: InChI=1S/C20H19N5O/c21-9-14-19(13-6-1-3-7-16(13)24-20(14)23)15-10-25(11-18(22)26)17-8-4-2-5-12(15)17/h2,4-5,8,10H,1,3,6-7,11H2,(H2,22,26)(H2,23,24)
• InChIKey: UCZYSTHDBGLYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[3-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)indol-1-yl]acetamide
• Synonyms: 2-[3-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.113954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3294358
• LogD (pH = 7.4): 2.343888
• Log P: 2.3440754
• Molar Refractivity: 100.7212 cm^3
• Polarizability: 39.96086 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: 3.31
• LOG S: -4.81
• Polar Surface Area: 110.72 Å^2
• Rotatable Bonds: 3