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

• ChemBase ID: 682921
• Molecular Formular: C20H24N8
• Molecular Mass: 376.45816
• Monoisotopic Mass: 376.21239281
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c1)c1cnc(nc1)NC(C)C)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NC(C)C)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H24N8/c1-6-28-13(5)18(12(4)27-28)17-7-15(16(8-21)19(22)26-17)14-9-23-20(24-10-14)25-11(2)3/h7,9-11H,6H2,1-5H3,(H2,22,26)(H,23,24,25)
• InChIKey: GKADWPRZURTWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411064
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1726406
• LogD (pH = 7.4): 2.1745145
• Log P: 2.1745384
• Molar Refractivity: 123.9017 cm^3
• Polarizability: 43.137512 Å^3
• Polar Surface Area: 118.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -4.86
• Polar Surface Area: 118.33 Å^2
• Rotatable Bonds: 5