N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 401958
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: c12c(sc3c2CCNC3)ncnc1N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(c1ncnc2c1c1CCNCc1s2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H24N6OS/c1-4-24(9-14-22-15(25-23-14)7-11(2)3)17-16-12-5-6-19-8-13(12)26-18(16)21-10-20-17/h10-11,19H,4-9H2,1-3H3
• InChIKey: OCENYYNZBSVMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC Traditional name: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• Synonyms: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.59919465
• LogD (pH = 7.4): 2.17514
• Log P: 3.6825492
• Molar Refractivity: 104.804 cm^3
• Polarizability: 38.964417 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.86
• LOG S: -3.35
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6