4-[2-(dimethylamino)ethyl]-11-{[(1-phenylcyclohexyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 472721
• Molecular Formular: C27H36N4OS
• Molecular Mass: 464.66594
• Monoisotopic Mass: 464.26098279
• SMILES: c12c(ncn(c1=O)CCN(C)C)sc1c2CCC(C1)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: CN(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCC1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C27H36N4OS/c1-30(2)15-16-31-19-29-25-24(26(31)32)22-12-11-21(17-23(22)33-25)28-18-27(13-7-4-8-14-27)20-9-5-3-6-10-20/h3,5-6,9-10,19,21,28H,4,7-8,11-18H2,1-2H3
• InChIKey: DUPJPQYAURXZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethyl]-11-{[(1-phenylcyclohexyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[2-(dimethylamino)ethyl]-11-{[(1-phenylcyclohexyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[2-(dimethylamino)ethyl]-7-{[(1-phenylcyclohexyl)methyl]amino}-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): -0.9038866
• LogD (pH = 7.4): 1.399383
• Log P: 5.063262
• Molar Refractivity: 137.7973 cm^3
• Polarizability: 52.229225 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.66
• LOG S: -4.76
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6