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

• ChemBase ID: 655810
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: c1(c2c(c(nc(c2C)c2ccccc2)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnn(c1C)C)C)c1ccccc1
• InChI: InChI=1S/C18H17N5/c1-11-16(15-10-21-23(3)12(15)2)14(9-19)18(20)22-17(11)13-7-5-4-6-8-13/h4-8,10H,1-3H3,(H2,20,22)
• InChIKey: KWUYJEWWLRCMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -4.83
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.197367
• LogD (pH = 7.4): 3.1983325
• Log P: 3.198345
• Molar Refractivity: 103.6313 cm^3
• Polarizability: 36.48085 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4