2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 556169
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CN1CCCc2c1ccc(c2)c1[nH]c2c(n1)C(=O)NCCC2
• InChI: InChI=1S/C17H20N4O/c1-21-9-3-4-11-10-12(6-7-14(11)21)16-19-13-5-2-8-18-17(22)15(13)20-16/h6-7,10H,2-5,8-9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: IVRJDDWZQWQWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.035171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1535845
• LogD (pH = 7.4): 2.1717057
• Log P: 2.1807647
• Molar Refractivity: 97.9988 cm^3
• Polarizability: 32.73516 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.81
• LOG S: -3.76
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1