2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 503204
• Molecular Formular: C17H15N5O2S
• Molecular Mass: 353.3983
• Monoisotopic Mass: 353.09464575
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)O)OC)C#N)N)c(nc(s1)N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)OC)O)c1sc(nc1C)N
• InChI: InChI=1S/C17H15N5O2S/c1-8-15(25-17(20)21-8)12-6-10(11(7-18)16(19)22-12)9-3-4-13(23)14(5-9)24-2/h3-6,23H,1-2H3,(H2,19,22)(H2,20,21)
• InChIKey: UVSKXHOYGPTVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.808372
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.22173
• LogD (pH = 7.4): 2.2217257
• Log P: 2.2384586
• Molar Refractivity: 96.7388 cm^3
• Polarizability: 38.09482 Å^3
• Polar Surface Area: 131.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.02
• LOG S: -3.77
• Polar Surface Area: 131.07 Å^2
• Rotatable Bonds: 3