3-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl}propanamide

• ChemBase ID: 861450
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: c12c(ncn(c1=O)CCC(=O)N)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(cn1)CCC(=O)N
• InChI: InChI=1S/C14H17N3O2S/c1-8-2-3-9-10(6-8)20-13-12(9)14(19)17(7-16-13)5-4-11(15)18/h7-8H,2-6H2,1H3,(H2,15,18)
• InChIKey: WVVZAUGIDYAMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}propanamide
• IUPAC Traditional name: 3-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}propanamide
• Synonyms: 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.47685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6741611
• LogD (pH = 7.4): 1.6746161
• Log P: 1.6746219
• Molar Refractivity: 78.6369 cm^3
• Polarizability: 28.779898 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -2.69
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3