N-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]pyridine-3-carboxamide

• ChemBase ID: 774017
• Molecular Formular: C14H16N6OS
• Molecular Mass: 316.38144
• Monoisotopic Mass: 316.11063016
• SMILES: c12c(c(nn2C)C)sc(n1)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C14H16N6OS/c1-9-11-12(20(2)19-9)18-14(22-11)17-7-6-16-13(21)10-4-3-5-15-8-10/h3-5,8H,6-7H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: AJZIOXXJFLMGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]pyridine-3-carboxamide
• Synonyms: N-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4934732
• LogD (pH = 7.4): 0.49903622
• Log P: 0.49910778
• Molar Refractivity: 96.4 cm^3
• Polarizability: 31.684603 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -2.58
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5