2-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 863070
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c12n(ncc1CNC(=O)c1c(nc3c(c1)CCC3)OC)cccn2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H17N5O2/c1-24-17-13(8-11-4-2-5-14(11)21-17)16(23)19-9-12-10-20-22-7-3-6-18-15(12)22/h3,6-8,10H,2,4-5,9H2,1H3,(H,19,23)
• InChIKey: OCACFPDIXMMLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-methoxy-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.218503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5519147
• LogD (pH = 7.4): 1.5524697
• Log P: 1.5524775
• Molar Refractivity: 99.4385 cm^3
• Polarizability: 32.9522 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.1
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4