11-(benzylamino)-4-(3-methoxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 822418
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: c12c(ncn(c2=O)CCCOC)sc2c1CCC(C2)NCc1ccccc1
• Canonical SMILES: COCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccccc1
• InChI: InChI=1S/C21H25N3O2S/c1-26-11-5-10-24-14-23-20-19(21(24)25)17-9-8-16(12-18(17)27-20)22-13-15-6-3-2-4-7-15/h2-4,6-7,14,16,22H,5,8-13H2,1H3
• InChIKey: MZEUPXHALAHXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(benzylamino)-4-(3-methoxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-(benzylamino)-4-(3-methoxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-(benzylamino)-3-(3-methoxypropyl)-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): -0.03751735
• LogD (pH = 7.4): 0.9301062
• Log P: 3.1559868
• Molar Refractivity: 110.0616 cm^3
• Polarizability: 41.1541 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: 2.49
• LOG S: -4.22
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6