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

• ChemBase ID: 849554
• Molecular Formular: C18H14N6S
• Molecular Mass: 346.40896
• Monoisotopic Mass: 346.10006548
• SMILES: c1(c2nc(c(c(c3c[nH]c4c3cccc4)c2)C#N)N)c(nc(s1)N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]c2c1cccc2)c1sc(nc1C)N
• InChI: InChI=1S/C18H14N6S/c1-9-16(25-18(21)23-9)15-6-11(12(7-19)17(20)24-15)13-8-22-14-5-3-2-4-10(13)14/h2-6,8,22H,1H3,(H2,20,24)(H2,21,23)
• InChIKey: LILNQTCCDRTZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42853
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.782006
• LogD (pH = 7.4): 2.798246
• Log P: 2.7984574
• Molar Refractivity: 99.3812 cm^3
• Polarizability: 40.237038 Å^3
• Polar Surface Area: 117.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.17
• LOG S: -4.69
• Polar Surface Area: 117.4 Å^2
• Rotatable Bonds: 2