N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrimidin-2-amine

• ChemBase ID: 379939
• Molecular Formular: C11H12N6S
• Molecular Mass: 260.31818
• Monoisotopic Mass: 260.08441541
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1ncccn1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNc1ncccn1
• InChI: InChI=1S/C11H12N6S/c1-8-16-17-7-9(15-11(17)18-8)3-6-14-10-12-4-2-5-13-10/h2,4-5,7H,3,6H2,1H3,(H,12,13,14)
• InChIKey: BJHWGCLZVLBFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrimidin-2-amine
• Synonyms: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.629429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1684045
• LogD (pH = 7.4): 1.1766676
• Log P: 1.1767734
• Molar Refractivity: 91.6437 cm^3
• Polarizability: 25.466703 Å^3
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.53
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 4