2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-(5-methylthiophen-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 585731
• Molecular Formular: C17H15N3O2S
• Molecular Mass: 325.3849
• Monoisotopic Mass: 325.08849774
• SMILES: c1(c2c(c(nc(c3sc(cc3)C)c2C)N)C#N)oc(cc1)CO
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(o1)CO)C)c1ccc(s1)C
• InChI: InChI=1S/C17H15N3O2S/c1-9-3-6-14(23-9)16-10(2)15(12(7-18)17(19)20-16)13-5-4-11(8-21)22-13/h3-6,21H,8H2,1-2H3,(H2,19,20)
• InChIKey: PDOWFYKVBRRDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-(5-methylthiophen-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-(5-methylthiophen-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-5-methyl-6-(5-methyl-2-thienyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2068121
• LogD (pH = 7.4): 3.20683
• Log P: 3.2068305
• Molar Refractivity: 90.6087 cm^3
• Polarizability: 35.820805 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.5
• LOG S: -4.83
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 3