11-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}-4-(3-methylbutyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 341440
• Molecular Formular: C26H30N4OS2
• Molecular Mass: 478.6726
• Monoisotopic Mass: 478.1861036
• SMILES: c12c(ncn(c1=O)CCC(C)C)sc1c2CCC(C1)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: CC(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C26H30N4OS2/c1-17(2)10-11-30-16-28-25-24(26(30)31)21-9-8-19(13-22(21)33-25)27-14-20-15-32-23(29-20)12-18-6-4-3-5-7-18/h3-7,15-17,19,27H,8-14H2,1-2H3
• InChIKey: HXZNQJAEIUGIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8525102
• LogD (pH = 7.4): 4.580823
• Log P: 5.45159
• Molar Refractivity: 136.4237 cm^3
• Polarizability: 51.43022 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.61
• LOG S: -6.88
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7