2-{4-[2-amino-3-cyano-6-(propan-2-yl)pyridin-4-yl]-2-chlorophenoxy}acetamide

• ChemBase ID: 861651
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c1(c(cc(nc1N)C(C)C)c1cc(c(OCC(=O)N)cc1)Cl)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)Cl)OCC(=O)N)C(C)C
• InChI: InChI=1S/C17H17ClN4O2/c1-9(2)14-6-11(12(7-19)17(21)22-14)10-3-4-15(13(18)5-10)24-8-16(20)23/h3-6,9H,8H2,1-2H3,(H2,20,23)(H2,21,22)
• InChIKey: QPKXUYZCSQXCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5022972
• LogD (pH = 7.4): 2.5165484
• Log P: 2.516733
• Molar Refractivity: 92.7405 cm^3
• Polarizability: 36.251637 Å^3
• Polar Surface Area: 115.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -4.65
• Polar Surface Area: 115.02 Å^2
• Rotatable Bonds: 5