4-[3-(1,3-benzothiazol-2-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 677741
• Molecular Formular: C19H18N4OS2
• Molecular Mass: 382.50242
• Monoisotopic Mass: 382.09220322
• SMILES: c12c(ncn(c1=O)CCCc1nc3c(s1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCCc2nc3c(s2)cccc3)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C19H18N4OS2/c24-19-17-12-7-8-20-10-15(12)26-18(17)21-11-23(19)9-3-6-16-22-13-4-1-2-5-14(13)25-16/h1-2,4-5,11,20H,3,6-10H2
• InChIKey: LKQKCTIWXJFYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1,3-benzothiazol-2-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[3-(1,3-benzothiazol-2-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[3-(1,3-benzothiazol-2-yl)propyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4762078
• LogD (pH = 7.4): 2.202748
• Log P: 3.089072
• Molar Refractivity: 104.8682 cm^3
• Polarizability: 40.312496 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.85
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4