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

• ChemBase ID: 610185
• Molecular Formular: C27H29N3O2S
• Molecular Mass: 459.60306
• Monoisotopic Mass: 459.19804818
• SMILES: c12c(ncn(c1=O)Cc1c3c(ccc1OC)cccc3)sc1c2CCC(C1)NC1CCCC1
• Canonical SMILES: COc1ccc2c(c1Cn1cnc3c(c1=O)c1CCC(Cc1s3)NC1CCCC1)cccc2
• InChI: InChI=1S/C27H29N3O2S/c1-32-23-13-10-17-6-2-5-9-20(17)22(23)15-30-16-28-26-25(27(30)31)21-12-11-19(14-24(21)33-26)29-18-7-3-4-8-18/h2,5-6,9-10,13,16,18-19,29H,3-4,7-8,11-12,14-15H2,1H3
• InChIKey: OBVONQGFEWZXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(cyclopentylamino)-4-[(2-methoxynaphthalen-1-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-(cyclopentylamino)-4-[(2-methoxynaphthalen-1-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-(cyclopentylamino)-3-[(2-methoxy-1-naphthyl)methyl]-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): 2.1020188
• LogD (pH = 7.4): 2.6587105
• Log P: 5.3295097
• Molar Refractivity: 133.4793 cm^3
• Polarizability: 51.59159 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -5.72
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4