2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-5-methyl-6-phenylpyridine-3-carbonitrile

• ChemBase ID: 700227
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: c1(c2c(c(nc(c2C)c2ccccc2)N)C#N)n(c(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(n1C)C)C)c1ccccc1
• InChI: InChI=1S/C18H17N5/c1-11-16(15-10-21-12(2)23(15)3)14(9-19)18(20)22-17(11)13-7-5-4-6-8-13/h4-8,10H,1-3H3,(H2,20,22)
• InChIKey: OIUQGSVBRAQSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-5-methyl-6-phenylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,3-dimethylimidazol-4-yl)-5-methyl-6-phenylpyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-5-methyl-6-phenylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8529152
• LogD (pH = 7.4): 2.6447392
• Log P: 2.7191956
• Molar Refractivity: 91.7479 cm^3
• Polarizability: 36.479446 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -4.82
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2