4-(2-amino-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-4-yl)benzamide

• ChemBase ID: 463207
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c1(c(nc2c(c1c1ccc(C(=O)N)cc1)CCCC2C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)C(=O)N)CCCC2C
• InChI: InChI=1S/C18H18N4O/c1-10-3-2-4-13-15(14(9-19)17(20)22-16(10)13)11-5-7-12(8-6-11)18(21)23/h5-8,10H,2-4H2,1H3,(H2,20,22)(H2,21,23)
• InChIKey: VJWRHWVQXGQRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-4-yl)benzamide
• IUPAC Traditional name: 4-(2-amino-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-4-yl)benzamide
• Synonyms: 4-(2-amino-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7259142
• LogD (pH = 7.4): 2.7439878
• Log P: 2.7442234
• Molar Refractivity: 90.4841 cm^3
• Polarizability: 34.511127 Å^3
• Polar Surface Area: 105.79 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: 3.42
• LOG S: -4.62
• Polar Surface Area: 105.79 Å^2
• Rotatable Bonds: 2