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

• ChemBase ID: 319380
• Molecular Formular: C19H20N8O
• Molecular Mass: 376.4151
• Monoisotopic Mass: 376.1760073
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)N2CCOCC2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N1CCOCC1)c1cn(nc1C)C
• InChI: InChI=1S/C19H20N8O/c1-12-16(11-26(2)25-12)17-7-14(15(8-20)18(21)24-17)13-9-22-19(23-10-13)27-3-5-28-6-4-27/h7,9-11H,3-6H2,1-2H3,(H2,21,24)
• InChIKey: SQNQSVATICGINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.086681
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.2606351
• LogD (pH = 7.4): 1.2615399
• Log P: 1.2615515
• Molar Refractivity: 118.1453 cm^3
• Polarizability: 41.32085 Å^3
• Polar Surface Area: 118.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -3.69
• Polar Surface Area: 118.77 Å^2
• Rotatable Bonds: 3