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

• ChemBase ID: 863504
• Molecular Formular: C15H13N5OS
• Molecular Mass: 311.36162
• Monoisotopic Mass: 311.08408106
• SMILES: c1(c2nc(c(c(c3oc(cc3)C)c2)C#N)N)c(nc(s1)N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)C)c1sc(nc1C)N
• InChI: InChI=1S/C15H13N5OS/c1-7-3-4-12(21-7)9-5-11(20-14(17)10(9)6-16)13-8(2)19-15(18)22-13/h3-5H,1-2H3,(H2,17,20)(H2,18,19)
• InChIKey: MCWASNZQBUITNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.513458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9432385
• LogD (pH = 7.4): 1.9592944
• Log P: 1.9595033
• Molar Refractivity: 85.8353 cm^3
• Polarizability: 33.61228 Å^3
• Polar Surface Area: 114.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -4.32
• Polar Surface Area: 114.75 Å^2
• Rotatable Bonds: 2