2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[4-(1H-pyrazol-1-ylmethyl)phenyl]pyridine-3-carbonitrile

• ChemBase ID: 722434
• Molecular Formular: C21H19N7
• Molecular Mass: 369.42246
• Monoisotopic Mass: 369.17019364
• SMILES: c1(c2nc(c(c(c2C)c2ccc(Cn3nccc3)cc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)Cn1cccn1)C)c1cnn(c1)C
• InChI: InChI=1S/C21H19N7/c1-14-19(16-6-4-15(5-7-16)12-28-9-3-8-24-28)18(10-22)21(23)26-20(14)17-11-25-27(2)13-17/h3-9,11,13H,12H2,1-2H3,(H2,23,26)
• InChIKey: UXHAZHDVLQXTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[4-(1H-pyrazol-1-ylmethyl)phenyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-methyl-6-(1-methylpyrazol-4-yl)-4-[4-(pyrazol-1-ylmethyl)phenyl]pyridine-3-carbonitrile
• Synonyms: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[4-(1H-pyrazol-1-ylmethyl)phenyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Log P: 3.1511168
• Molar Refractivity: 131.9976 cm^3
• Polarizability: 42.842693 Å^3
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1503341
• LogD (pH = 7.4): 3.151107

供应商提供(Chembridge)

• Log P: 2.79
• LOG S: -4.54
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1