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

• ChemBase ID: 350580
• Molecular Formular: C20H17N7
• Molecular Mass: 355.39588
• Monoisotopic Mass: 355.15454358
• SMILES: c1(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)n(ccc1)c1cnccc1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccn1c1cccnc1)C)c1cnn(c1)C
• InChI: InChI=1S/C20H17N7/c1-13-18(17-6-4-8-27(17)15-5-3-7-23-11-15)16(9-21)20(22)25-19(13)14-10-24-26(2)12-14/h3-8,10-12H,1-2H3,(H2,22,25)
• InChIKey: XCZNMEZEENHHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.990448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4716487
• LogD (pH = 7.4): 2.6594262
• Log P: 2.662631
• Molar Refractivity: 125.9546 cm^3
• Polarizability: 41.786232 Å^3
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.41
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 3