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

• ChemBase ID: 835879
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(c2c(c(nc(c3c[nH]c4c3cccc4)c2)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1cc(nc(c1C#N)N)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H20N6O/c1-12-20(13(2)27(26-12)7-8-28)15-9-19(25-21(23)16(15)10-22)17-11-24-18-6-4-3-5-14(17)18/h3-6,9,11,24,28H,7-8H2,1-2H3,(H2,23,25)
• InChIKey: RDWHBUSSPRIYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7163315
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2234645
• LogD (pH = 7.4): 2.2249348
• Log P: 2.2249537
• Molar Refractivity: 120.5604 cm^3
• Polarizability: 44.141586 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.99
• LOG S: -4.73
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 4