N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-9H-purin-6-amine

• ChemBase ID: 537052
• Molecular Formular: C12H12N8S
• Molecular Mass: 300.34228
• Monoisotopic Mass: 300.09056342
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1c2c([nH]cn2)ncn1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C12H12N8S/c1-7-19-20-4-8(18-12(20)21-7)2-3-13-10-9-11(15-5-14-9)17-6-16-10/h4-6H,2-3H2,1H3,(H2,13,14,15,16,17)
• InChIKey: SOGCNVPZKVONKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-9H-purin-6-amine
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-9H-purin-6-amine
• Synonyms: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8716545
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.60029864
• LogD (pH = 7.4): 0.7404273
• Log P: 0.7461652
• Molar Refractivity: 100.8743 cm^3
• Polarizability: 29.140783 Å^3
• Polar Surface Area: 96.68 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: 1.86
• LOG S: -4.09
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 4