2-{2-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 488712
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)c1nccn1CC(=O)N)C
• InChI: InChI=1S/C18H22N6O/c1-12-9-13(2)22-18(15(12)10-19)23-6-3-14(4-7-23)17-21-5-8-24(17)11-16(20)25/h5,8-9,14H,3-4,6-7,11H2,1-2H3,(H2,20,25)
• InChIKey: OPPCYTFFOGKFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.197091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14357953
• LogD (pH = 7.4): 1.0068877
• Log P: 1.1279762
• Molar Refractivity: 95.9927 cm^3
• Polarizability: 35.646675 Å^3
• Polar Surface Area: 100.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.42
• Polar Surface Area: 100.83 Å^2
• Rotatable Bonds: 4