2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 689748
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(c2c(c(nc(c2)C(C)C)N)C#N)c(n[nH]c1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1c1cc(nc(c1C#N)N)C(C)C
• InChI: InChI=1S/C20H21N5O2/c1-11(2)16-8-13(14(9-21)20(22)24-16)15-10-23-25-19(15)12-5-6-17(26-3)18(7-12)27-4/h5-8,10-11H,1-4H3,(H2,22,24)(H,23,25)
• InChIKey: YRIUPCKPOBASNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-6-isopropylpyridine-3-carbonitrile
• Synonyms: 2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-6-isopropylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.514125
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4191713
• LogD (pH = 7.4): 3.4212098
• Log P: 3.421236
• Molar Refractivity: 104.9437 cm^3
• Polarizability: 41.617584 Å^3
• Polar Surface Area: 109.84 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: 3.4
• LOG S: -5.02
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 5