2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile

• ChemBase ID: 655127
• Molecular Formular: C19H16N8
• Molecular Mass: 356.38394
• Monoisotopic Mass: 356.14979255
• SMILES: c1(c2n(c3ncccn3)ccc2)c(c(nc(c2c([nH]nc2C)C)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ncccn1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C19H16N8/c1-11-17(12(2)26-25-11)15-9-13(14(10-20)18(21)24-15)16-5-3-8-27(16)19-22-6-4-7-23-19/h3-9H,1-2H3,(H2,21,24)(H,25,26)
• InChIKey: MGBODQAYFGZHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[1-(pyrimidin-2-yl)pyrrol-2-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(1-pyrimidin-2-yl-1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34175
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.327798
• LogD (pH = 7.4): 2.3293927
• Log P: 2.3294132
• Molar Refractivity: 114.2058 cm^3
• Polarizability: 40.18011 Å^3
• Polar Surface Area: 122.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.05
• LOG S: -4.67
• Polar Surface Area: 122.09 Å^2
• Rotatable Bonds: 3