2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 790997
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCN(Cc2[nH]c(nc2C)CC)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(CC1)c1nc2CCCc2cc1C(=O)N)C
• InChI: InChI=1S/C20H28N6O/c1-3-18-22-13(2)17(23-18)12-25-7-9-26(10-8-25)20-15(19(21)27)11-14-5-4-6-16(14)24-20/h11H,3-10,12H2,1-2H3,(H2,21,27)(H,22,23)
• InChIKey: VBDYIXYYNVNGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6751223
• LogD (pH = 7.4): 1.3177513
• Log P: 1.5184112
• Molar Refractivity: 107.3331 cm^3
• Polarizability: 39.832962 Å^3
• Polar Surface Area: 91.14 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: 1.38
• LOG S: -3.06
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 5