2-(methylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 515513
• Molecular Formular: C13H14N6OS
• Molecular Mass: 302.35486
• Monoisotopic Mass: 302.0949801
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C13H14N6OS/c1-8-18-19-7-9(17-13(19)21-8)6-16-12(20)10-4-3-5-15-11(10)14-2/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,20)
• InChIKey: RNEGVKNXARQVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyridine-3-carboxamide
• Synonyms: 2-(methylamino)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.031322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0630231
• LogD (pH = 7.4): 1.2818753
• Log P: 1.2855865
• Molar Refractivity: 102.4657 cm^3
• Polarizability: 29.293406 Å^3
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.08
• LOG S: -4.59
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 3