2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[2-(ethylsulfanyl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase ID: 597958
• Molecular Formular: C16H15N7S2
• Molecular Mass: 369.4672
• Monoisotopic Mass: 369.08303552
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)SCC)C#N)N)c(nc(s1)N)C
• Canonical SMILES: CCSc1ncc(cn1)c1cc(nc(c1C#N)N)c1sc(nc1C)N
• InChI: InChI=1S/C16H15N7S2/c1-3-24-16-20-6-9(7-21-16)10-4-12(23-14(18)11(10)5-17)13-8(2)22-15(19)25-13/h4,6-7H,3H2,1-2H3,(H2,18,23)(H2,19,22)
• InChIKey: IDFYXHWYUHDHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.519777
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.3197706
• LogD (pH = 7.4): 2.3360069
• Log P: 2.336218
• Molar Refractivity: 102.4617 cm^3
• Polarizability: 39.95248 Å^3
• Polar Surface Area: 127.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.77
• LOG S: -4.52
• Polar Surface Area: 127.39 Å^2
• Rotatable Bonds: 4