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

• ChemBase ID: 696703
• Molecular Formular: C21H19N7
• Molecular Mass: 369.42246
• Monoisotopic Mass: 369.17019364
• SMILES: c1(c2nc(c(c(c2C)c2c(Cn3nccc3)cccc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccccc1Cn1cccn1)C)c1cnn(c1)C
• InChI: InChI=1S/C21H19N7/c1-14-19(17-7-4-3-6-15(17)13-28-9-5-8-24-28)18(10-22)21(23)26-20(14)16-11-25-27(2)12-16/h3-9,11-12H,13H2,1-2H3,(H2,23,26)
• InChIKey: AUWFNDJEENOOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.1504638
• LogD (pH = 7.4): 3.1511085
• Log P: 3.1511168
• Molar Refractivity: 131.9976 cm^3
• Polarizability: 42.844433 Å^3
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1

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