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

• ChemBase ID: 396863
• Molecular Formular: C22H27N3OS
• Molecular Mass: 381.53428
• Monoisotopic Mass: 381.1874835
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NC(C)C
• Canonical SMILES: CC(NC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H27N3OS/c1-15(2)24-17-10-11-18-19(13-17)27-21-20(18)22(26)25(14-23-21)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,14-15,17,24H,6,9-13H2,1-2H3
• InChIKey: LBUKWJMNGVTXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenylpropyl)-11-[(propan-2-yl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-(isopropylamino)-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-(isopropylamino)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.431423
• LogD (pH = 7.4): 2.1489353
• Log P: 4.6496153
• Molar Refractivity: 112.6761 cm^3
• Polarizability: 42.299526 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -5.14
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5