2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 383425
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: c1(c2nc(c(c(c3nc([nH]c3)CCCC)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H21N7/c1-4-5-6-16-21-9-15(22-16)12-7-14(23-18(20)13(12)8-19)17-10(2)24-25-11(17)3/h7,9H,4-6H2,1-3H3,(H2,20,23)(H,21,22)(H,24,25)
• InChIKey: LQKLTJTZQQANQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430233
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9002382
• LogD (pH = 7.4): 2.6424935
• Log P: 2.672736
• Molar Refractivity: 98.818 cm^3
• Polarizability: 38.774 Å^3
• Polar Surface Area: 120.06 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: 3.79
• LOG S: -5.15
• Polar Surface Area: 120.06 Å^2
• Rotatable Bonds: 5