4-[(2-methoxyphenyl)methyl]-11-[(2-phenylethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 665765
• Molecular Formular: C26H27N3O2S
• Molecular Mass: 445.57648
• Monoisotopic Mass: 445.18239812
• SMILES: c12c(ncn(c1=O)Cc1c(OC)cccc1)sc1c2CCC(C1)NCCc1ccccc1
• Canonical SMILES: COc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCCc1ccccc1
• InChI: InChI=1S/C26H27N3O2S/c1-31-22-10-6-5-9-19(22)16-29-17-28-25-24(26(29)30)21-12-11-20(15-23(21)32-25)27-14-13-18-7-3-2-4-8-18/h2-10,17,20,27H,11-16H2,1H3
• InChIKey: LPWFGZIHUQZZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyphenyl)methyl]-11-[(2-phenylethyl)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-methoxyphenyl)methyl]-11-[(2-phenylethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(2-methoxybenzyl)-7-[(2-phenylethyl)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): 1.7763795
• LogD (pH = 7.4): 2.4329257
• Log P: 4.9984655
• Molar Refractivity: 129.9835 cm^3
• Polarizability: 48.807682 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -5.72
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6