methyl 2-{2-[2-amino-3-cyano-6-(propan-2-yl)pyridin-4-yl]phenoxy}acetate

• ChemBase ID: 489780
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(c(cc(nc1N)C(C)C)c1c(OCC(=O)OC)cccc1)C#N
• Canonical SMILES: COC(=O)COc1ccccc1c1cc(nc(c1C#N)N)C(C)C
• InChI: InChI=1S/C18H19N3O3/c1-11(2)15-8-13(14(9-19)18(20)21-15)12-6-4-5-7-16(12)24-10-17(22)23-3/h4-8,11H,10H2,1-3H3,(H2,20,21)
• InChIKey: AMPMCXXPZJKMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[2-amino-3-cyano-6-(propan-2-yl)pyridin-4-yl]phenoxy}acetate
• IUPAC Traditional name: methyl 2-[2-(2-amino-3-cyano-6-isopropylpyridin-4-yl)phenoxy]acetate
• Synonyms: methyl [2-(2-amino-3-cyano-6-isopropylpyridin-4-yl)phenoxy]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.499102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8604934
• LogD (pH = 7.4): 2.865461
• Log P: 2.865525
• Molar Refractivity: 90.8826 cm^3
• Polarizability: 35.76469 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -4.49
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 6