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

• ChemBase ID: 404113
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: c1(c2nc(c(c(c2)C2CC=CCC2)C#N)N)c(nc(s1)N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCC=CC1)c1sc(nc1C)N
• InChI: InChI=1S/C16H17N5S/c1-9-14(22-16(19)20-9)13-7-11(10-5-3-2-4-6-10)12(8-17)15(18)21-13/h2-3,7,10H,4-6H2,1H3,(H2,18,21)(H2,19,20)
• InChIKey: FAQDQQIFRRSPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(cyclohex-3-en-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(cyclohex-3-en-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-cyclohex-3-en-1-ylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.531755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7887113
• LogD (pH = 7.4): 2.8053215
• Log P: 2.8055375
• Molar Refractivity: 90.4667 cm^3
• Polarizability: 34.025097 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: 3.5
• LOG S: -4.72
• Polar Surface Area: 101.61 Å^2
• Rotatable Bonds: 2