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

• ChemBase ID: 651380
• Molecular Formular: C14H10ClN5S2
• Molecular Mass: 347.8457
• Monoisotopic Mass: 347.00661503
• SMILES: c1(c2nc(c(c(c3sc(cc3)Cl)c2)C#N)N)c(nc(s1)N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(s1)Cl)c1sc(nc1C)N
• InChI: InChI=1S/C14H10ClN5S2/c1-6-12(22-14(18)19-6)9-4-7(8(5-16)13(17)20-9)10-2-3-11(15)21-10/h2-4H,1H3,(H2,17,20)(H2,18,19)
• InChIKey: IMUHOZBPISZWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.517895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2305121
• LogD (pH = 7.4): 3.2466738
• Log P: 3.2468839
• Molar Refractivity: 89.1493 cm^3
• Polarizability: 35.56632 Å^3
• Polar Surface Area: 101.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.69
• LOG S: -5.15
• Polar Surface Area: 101.61 Å^2
• Rotatable Bonds: 2