4-butyl-11-(ethylamino)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 537294
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: c12c(ncn(c2=O)CCCC)sc2c1CCC(C2)NCC
• Canonical SMILES: CCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCC
• InChI: InChI=1S/C16H23N3OS/c1-3-5-8-19-10-18-15-14(16(19)20)12-7-6-11(17-4-2)9-13(12)21-15/h10-11,17H,3-9H2,1-2H3
• InChIKey: SNBLVHUHTWRUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-11-(ethylamino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-butyl-11-(ethylamino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-butyl-7-(ethylamino)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.114191964
• LogD (pH = 7.4): 0.66596276
• Log P: 3.0992365
• Molar Refractivity: 88.1623 cm^3
• Polarizability: 32.715057 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.51
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1