2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(dimethyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 664668
• Molecular Formular: C18H16N6S
• Molecular Mass: 348.42484
• Monoisotopic Mass: 348.11571554
• SMILES: c1(c2nc(c(c(c3cn(c(c3)C#N)CC)c2)C#N)N)c(nc(s1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(c(c1)C#N)CC)c1sc(nc1C)C
• InChI: InChI=1S/C18H16N6S/c1-4-24-9-12(5-13(24)7-19)14-6-16(23-18(21)15(14)8-20)17-10(2)22-11(3)25-17/h5-6,9H,4H2,1-3H3,(H2,21,23)
• InChIKey: BIIDPHQHMURIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(dimethyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-(dimethyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(2,4-dimethyl-1,3-thiazol-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.024168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.403264
• LogD (pH = 7.4): 2.4038935
• Log P: 2.4039013
• Molar Refractivity: 98.5649 cm^3
• Polarizability: 38.760036 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -5.16
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 3