2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 791120
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(c(c2nc([nH]c2)CCCC)cc(nc1N)C(O)(C)C)C#N
• Canonical SMILES: CCCCc1[nH]cc(n1)c1cc(nc(c1C#N)N)C(O)(C)C
• InChI: InChI=1S/C16H21N5O/c1-4-5-6-14-19-9-12(20-14)10-7-13(16(2,3)22)21-15(18)11(10)8-17/h7,9,22H,4-6H2,1-3H3,(H2,18,21)(H,19,20)
• InChIKey: QFWJPGLBVIXWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(1-hydroxy-1-methylethyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.349872
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5486722
• LogD (pH = 7.4): 2.2899323
• Log P: 2.3201969
• Molar Refractivity: 86.1261 cm^3
• Polarizability: 33.600822 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.29
• LOG S: -3.6
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 5