2-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 780523
• Molecular Formular: C16H15N5O
• Molecular Mass: 293.3232
• Monoisotopic Mass: 293.12766013
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)c1c2c(nc(c1)N)[nH]cc2
• Canonical SMILES: Nc1nc2[nH]ccc2c(c1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C16H15N5O/c17-13-7-10(9-4-5-19-16(9)21-13)14-11(15(18)22)6-8-2-1-3-12(8)20-14/h4-7H,1-3H2,(H2,18,22)(H3,17,19,21)
• InChIKey: UPQGTJJIRZVTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.283363
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3969628
• LogD (pH = 7.4): 1.5329175
• Log P: 1.5349741
• Molar Refractivity: 84.0972 cm^3
• Polarizability: 32.646423 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.7
• LOG S: -2.79
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 2