2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[4-ethoxy-3-(hydroxymethyl)phenyl]pyridine-3-carbonitrile

• ChemBase ID: 421390
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)OCC)CO)C#N)N)c(nc(s1)N)C
• Canonical SMILES: CCOc1ccc(cc1CO)c1cc(nc(c1C#N)N)c1sc(nc1C)N
• InChI: InChI=1S/C19H19N5O2S/c1-3-26-16-5-4-11(6-12(16)9-25)13-7-15(24-18(21)14(13)8-20)17-10(2)23-19(22)27-17/h4-7,25H,3,9H2,1-2H3,(H2,21,24)(H2,22,23)
• InChIKey: WFHCFIPNNUXMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[4-ethoxy-3-(hydroxymethyl)phenyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[4-ethoxy-3-(hydroxymethyl)phenyl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[4-ethoxy-3-(hydroxymethyl)phenyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615235
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.1149538
• LogD (pH = 7.4): 2.13127
• Log P: 2.1314821
• Molar Refractivity: 106.3224 cm^3
• Polarizability: 41.786385 Å^3
• Polar Surface Area: 131.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.41
• LOG S: -4.3
• Polar Surface Area: 131.07 Å^2
• Rotatable Bonds: 5