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

• ChemBase ID: 768160
• Molecular Formular: C24H26N4OS2
• Molecular Mass: 450.61944
• Monoisotopic Mass: 450.15480347
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)N(Cc1ncsc1)C
• Canonical SMILES: CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1)Cc1cscn1
• InChI: InChI=1S/C24H26N4OS2/c1-27(13-18-14-30-16-26-18)19-9-10-20-21(12-19)31-23-22(20)24(29)28(15-25-23)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,14-16,19H,5,8-13H2,1H3
• InChIKey: KFKDUMFWNIPGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-[methyl(1,3-thiazol-4-ylmethyl)amino]-3-(3-phenylpropyl)-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): 2.653354
• LogD (pH = 7.4): 4.321968
• Log P: 4.724018
• Molar Refractivity: 128.1022 cm^3
• Polarizability: 47.833073 Å^3
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -5.11
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7