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

• ChemBase ID: 333800
• Molecular Formular: C16H12FN5S
• Molecular Mass: 325.3633832
• Monoisotopic Mass: 325.07974463
• SMILES: c1(c2nc(c(c(c2)c2c(F)cccc2)C#N)N)c(nc(s1)N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1F)c1sc(nc1C)N
• InChI: InChI=1S/C16H12FN5S/c1-8-14(23-16(20)21-8)13-6-10(11(7-18)15(19)22-13)9-4-2-3-5-12(9)17/h2-6H,1H3,(H2,19,22)(H2,20,21)
• InChIKey: CHRLVVYFGSNDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.519823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.825974
• LogD (pH = 7.4): 2.8421862
• Log P: 2.8423972
• Molar Refractivity: 88.5111 cm^3
• Polarizability: 34.628902 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: 3.75
• LOG S: -5.04
• Polar Surface Area: 101.61 Å^2
• Rotatable Bonds: 2