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

• ChemBase ID: 788191
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: c12c(ncn(c1=O)CCc1nc3c([nH]1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2nc3c([nH]2)cccc3)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H17N5OS/c24-18-16-11-5-7-19-9-14(11)25-17(16)20-10-23(18)8-6-15-21-12-3-1-2-4-13(12)22-15/h1-4,10,19H,5-9H2,(H,21,22)
• InChIKey: LGNPHENFBCYXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8927646
• LogD (pH = 7.4): 1.0563554
• Log P: 1.9464431
• Molar Refractivity: 97.953 cm^3
• Polarizability: 37.486984 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.74
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3