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

• ChemBase ID: 839713
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(c2c(c(nc(c2)C(CC)(C)C)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1cc(nc(c1C#N)N)C(CC)(C)C)C
• InChI: InChI=1S/C18H25N5O/c1-6-18(4,5)15-9-13(14(10-19)17(20)21-15)16-11(2)22-23(7-8-24)12(16)3/h9,24H,6-8H2,1-5H3,(H2,20,21)
• InChIKey: WELQEGCWDHWHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400201
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.465417
• LogD (pH = 7.4): 2.4685512
• Log P: 2.4685912
• Molar Refractivity: 107.6046 cm^3
• Polarizability: 37.041443 Å^3
• Polar Surface Area: 100.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.49
• LOG S: -4.83
• Polar Surface Area: 100.75 Å^2
• Rotatable Bonds: 5