11-(benzylamino)-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: 562811
• Molecular Formular: C29H27N3O2S
• Molecular Mass: 481.60858
• Monoisotopic Mass: 481.18239812
• SMILES: c12c(ncn(c1=O)Cc1c3c(ccc1OC)cccc3)sc1c2CCC(C1)NCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1Cn1cnc3c(c1=O)c1CCC(Cc1s3)NCc1ccccc1)cccc2
• InChI: InChI=1S/C29H27N3O2S/c1-34-25-14-11-20-9-5-6-10-22(20)24(25)17-32-18-31-28-27(29(32)33)23-13-12-21(15-26(23)35-28)30-16-19-7-3-2-4-8-19/h2-11,14,18,21,30H,12-13,15-17H2,1H3
• InChIKey: ZJLFVZBUCDTAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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): 2.5058901
• LogD (pH = 7.4): 3.4740767
• Log P: 5.699281
• Molar Refractivity: 141.6787 cm^3
• Polarizability: 54.55944 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.87
• LOG S: -6.2
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5