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

• ChemBase ID: 733895
• Molecular Formular: C23H26ClN3OS
• Molecular Mass: 427.99004
• Monoisotopic Mass: 427.14851115
• SMILES: c12c(ncn(c1=O)CCc1cc(Cl)ccc1)sc1c2CCC(C1)NC1CCCC1
• Canonical SMILES: Clc1cccc(c1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)NC1CCCC1
• InChI: InChI=1S/C23H26ClN3OS/c24-16-5-3-4-15(12-16)10-11-27-14-25-22-21(23(27)28)19-9-8-18(13-20(19)29-22)26-17-6-1-2-7-17/h3-5,12,14,17-18,26H,1-2,6-11,13H2
• InChIKey: JZILUUQTMIGHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-chlorophenyl)ethyl]-11-(cyclopentylamino)-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-(3-chlorophenyl)ethyl]-11-(cyclopentylamino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[2-(3-chlorophenyl)ethyl]-7-(cyclopentylamino)-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): 2.1628902
• LogD (pH = 7.4): 2.719068
• Log P: 5.3904104
• Molar Refractivity: 120.1257 cm^3
• Polarizability: 45.28413 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.46
• LOG S: -6.2
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5