2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 846689
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: n1(c(=O)cc(cc1C)C)Nc1c(cc2c(n1)CCC2)C(=O)N
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)Nc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C16H18N4O2/c1-9-6-10(2)20(14(21)7-9)19-16-12(15(17)22)8-11-4-3-5-13(11)18-16/h6-8H,3-5H2,1-2H3,(H2,17,22)(H,18,19)
• InChIKey: QAXGGFBQNUWUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(2,4-dimethyl-6-oxopyridin-1-yl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[(4,6-dimethyl-2-oxo-1(2H)-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.2045152
• LogD (pH = 7.4): 2.3217998
• Log P: 2.323526
• Molar Refractivity: 87.5194 cm^3
• Polarizability: 30.950077 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.812778
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.1
• LOG S: -2.32
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2