N-ethyl-5-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyrimidin-2-amine

• ChemBase ID: 738737
• Molecular Formular: C12H15N7S
• Molecular Mass: 289.3594
• Monoisotopic Mass: 289.11096452
• SMILES: n12c(sc(n1)c1cnc(nc1)NCC)nnc2C(C)C
• Canonical SMILES: CCNc1ncc(cn1)c1nn2c(s1)nnc2C(C)C
• InChI: InChI=1S/C12H15N7S/c1-4-13-11-14-5-8(6-15-11)10-18-19-9(7(2)3)16-17-12(19)20-10/h5-7H,4H2,1-3H3,(H,13,14,15)
• InChIKey: VHKHGWNJJCIQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-(3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.200081
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7982855
• LogD (pH = 7.4): 1.7984622
• Log P: 1.7984644
• Molar Refractivity: 112.1217 cm^3
• Polarizability: 29.036331 Å^3
• Polar Surface Area: 80.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -2.92
• Polar Surface Area: 80.89 Å^2
• Rotatable Bonds: 4