2-{[1-(pyrazin-2-yl)propan-2-yl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 675503
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Nc1nc2CCCc2cc1C(=O)N)Cc1cnccn1
• InChI: InChI=1S/C16H19N5O/c1-10(7-12-9-18-5-6-19-12)20-16-13(15(17)22)8-11-3-2-4-14(11)21-16/h5-6,8-10H,2-4,7H2,1H3,(H2,17,22)(H,20,21)
• InChIKey: BSWDXOMVBZRGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(pyrazin-2-yl)propan-2-yl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{[1-(pyrazin-2-yl)propan-2-yl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-{[1-methyl-2-(2-pyrazinyl)ethyl]amino}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49888968
• LogD (pH = 7.4): 1.2048079
• Log P: 1.2292387
• Molar Refractivity: 84.839 cm^3
• Polarizability: 31.305984 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -2.81
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5