2-amino-4-(2-methoxypyrimidin-5-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 751522
• Molecular Formular: C16H15N7O
• Molecular Mass: 321.3366
• Monoisotopic Mass: 321.13380814
• SMILES: c1(c2nc(c(c(c2C)c2cnc(nc2)OC)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)OC)C)c1cnn(c1)C
• InChI: InChI=1S/C16H15N7O/c1-9-13(10-5-19-16(24-3)20-6-10)12(4-17)15(18)22-14(9)11-7-21-23(2)8-11/h5-8H,1-3H3,(H2,18,22)
• InChIKey: HWSWURVMMNWKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5961815
• LogD (pH = 7.4): 1.5963855
• Log P: 1.5963881
• Molar Refractivity: 101.5551 cm^3
• Polarizability: 35.384098 Å^3
• Polar Surface Area: 115.53 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: 1.43
• LOG S: -3.03
• Polar Surface Area: 115.53 Å^2
• Rotatable Bonds: 3