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

• ChemBase ID: 331574
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c1(c(cc(nc1N)c1scc(c1)CN(C)C)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1scc(c1)CN(C)C
• InChI: InChI=1S/C19H18N4OS/c1-23(2)10-12-6-18(25-11-12)17-8-15(16(9-20)19(21)22-17)13-4-3-5-14(24)7-13/h3-8,11,24H,10H2,1-2H3,(H2,21,22)
• InChIKey: NRTLLDAEJVMREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59835446
• LogD (pH = 7.4): 2.3455372
• Log P: 3.20354
• Molar Refractivity: 101.9505 cm^3
• Polarizability: 40.65942 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: 3.47
• LOG S: -3.4
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 4