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

• ChemBase ID: 410233
• Molecular Formular: C22H27N3O2S
• Molecular Mass: 397.53368
• Monoisotopic Mass: 397.18239812
• SMILES: c12c(ncn(c2=O)CCCC)sc2c1CCC(C2)NCc1ccc(cc1)OC
• Canonical SMILES: CCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccc(cc1)OC
• InChI: InChI=1S/C22H27N3O2S/c1-3-4-11-25-14-24-21-20(22(25)26)18-10-7-16(12-19(18)28-21)23-13-15-5-8-17(27-2)9-6-15/h5-6,8-9,14,16,23H,3-4,7,10-13H2,1-2H3
• InChIKey: SOPMOARYHSZPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-11-{[(4-methoxyphenyl)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-butyl-11-{[(4-methoxyphenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-butyl-7-[(4-methoxybenzyl)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): 1.1253371
• LogD (pH = 7.4): 2.1588361
• Log P: 4.3092303
• Molar Refractivity: 114.4895 cm^3
• Polarizability: 42.9767 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: 3.72
• LOG S: -4.64
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4