2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-(thiophen-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 846926
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c1(c(cc(nc1N)c1cscc1)c1cc(c(cc1)O)CN(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)CN(C)C)O)c1ccsc1
• InChI: InChI=1S/C19H18N4OS/c1-23(2)10-14-7-12(3-4-18(14)24)15-8-17(13-5-6-25-11-13)22-19(21)16(15)9-20/h3-8,11,24H,10H2,1-2H3,(H2,21,22)
• InChIKey: MLVZAWRDZOKAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-(thiophen-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-(thiophen-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-(3-thienyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1437387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6195372
• LogD (pH = 7.4): 1.9740735
• Log P: 2.1009107
• Molar Refractivity: 102.1664 cm^3
• Polarizability: 40.64763 Å^3
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.29
• LOG S: -3.24
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 4