2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 472642
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: c1(c(c2nc([nH]c2)CC2CCCC2)cc(nc1N)c1[nH]ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]c(n1)CC1CCCC1)c1ccc[nH]1
• InChI: InChI=1S/C19H20N6/c20-10-14-13(9-16(25-19(14)21)15-6-3-7-22-15)17-11-23-18(24-17)8-12-4-1-2-5-12/h3,6-7,9,11-12,22H,1-2,4-5,8H2,(H2,21,25)(H,23,24)
• InChIKey: KXFALHGAAOSAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-6-(1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452425
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5539105
• LogD (pH = 7.4): 3.2769418
• Log P: 3.3053675
• Molar Refractivity: 97.3731 cm^3
• Polarizability: 39.11472 Å^3
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.68
• LOG S: -5.03
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 4