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

• ChemBase ID: 440254
• Molecular Formular: C24H31N3O2S
• Molecular Mass: 425.58684
• Monoisotopic Mass: 425.21369825
• SMILES: c12c(ncn(c2=O)CCc2cc(OC)ccc2)sc2c1CCC(C2)N(CCCC)C
• Canonical SMILES: CCCCN(C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1cccc(c1)OC)C
• InChI: InChI=1S/C24H31N3O2S/c1-4-5-12-26(2)18-9-10-20-21(15-18)30-23-22(20)24(28)27(16-25-23)13-11-17-7-6-8-19(14-17)29-3/h6-8,14,16,18H,4-5,9-13,15H2,1-3H3
• InChIKey: RHGGYSAGVZFSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[butyl(methyl)amino]-4-[2-(3-methoxyphenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-[butyl(methyl)amino]-4-[2-(3-methoxyphenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-[butyl(methyl)amino]-3-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5633206
• LogD (pH = 7.4): 2.7310002
• Log P: 4.9809394
• Molar Refractivity: 124.5392 cm^3
• Polarizability: 46.65914 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.32
• LOG S: -4.66
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5