5-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methoxypyridine

• ChemBase ID: 749655
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c12c([nH]c(n1)c1cnc(cc1)OC)c(nn2C1CCCC1)C
• Canonical SMILES: COc1ccc(cn1)c1[nH]c2c(n1)n(nc2C)C1CCCC1
• InChI: InChI=1S/C16H19N5O/c1-10-14-16(21(20-10)12-5-3-4-6-12)19-15(18-14)11-7-8-13(22-2)17-9-11/h7-9,12H,3-6H2,1-2H3,(H,18,19)
• InChIKey: OTMIZKIAUYYOFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methoxypyridine
• IUPAC Traditional name: 5-{1-cyclopentyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methoxypyridine
• Synonyms: 1-cyclopentyl-5-(6-methoxy-3-pyridinyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.020091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4069467
• LogD (pH = 7.4): 2.419039
• Log P: 2.428333
• Molar Refractivity: 104.8001 cm^3
• Polarizability: 32.83752 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -4.48
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3