2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methylthiophen-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 546755
• Molecular Formular: C16H13N5OS
• Molecular Mass: 323.37232
• Monoisotopic Mass: 323.08408106
• SMILES: c1(c(nc(c2scc(c2)C)cc1c1cnc(nc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1scc(c1)C
• InChI: InChI=1S/C16H13N5OS/c1-9-3-14(23-8-9)13-4-11(12(5-17)15(18)21-13)10-6-19-16(22-2)20-7-10/h3-4,6-8H,1-2H3,(H2,18,21)
• InChIKey: DTXQWCXALYYZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methylthiophen-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methylthiophen-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methyl-2-thienyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.027838
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9456384
• LogD (pH = 7.4): 2.9456756
• Log P: 2.945676
• Molar Refractivity: 89.5416 cm^3
• Polarizability: 35.4675 Å^3
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -4.48
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 3