14-(2-amino-1,3-thiazol-5-yl)-2,17-diazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13(18)-hexaen-16-one

• ChemBase ID: 731291
• Molecular Formular: C20H18N4OS
• Molecular Mass: 362.44812
• Monoisotopic Mass: 362.12013222
• SMILES: c1(sc(nc1)N)C1c2c(NC(=O)C1)cc1Nc3c(CCc1c2)cccc3
• Canonical SMILES: Nc1ncc(s1)C1CC(=O)Nc2c1cc1CCc3c(Nc1c2)cccc3
• InChI: InChI=1S/C20H18N4OS/c21-20-22-10-18(26-20)14-8-19(25)24-17-9-16-12(7-13(14)17)6-5-11-3-1-2-4-15(11)23-16/h1-4,7,9-10,14,23H,5-6,8H2,(H2,21,22)(H,24,25)
• InChIKey: FWFUEFWIVCAKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(2-amino-1,3-thiazol-5-yl)-2,17-diazatetracyclo[9.8.0.0^3,^8.0^1^3,^1^8]nonadeca-1(19),3,5,7,11,13(18)-hexaen-16-one
• IUPAC Traditional name: 14-(2-amino-1,3-thiazol-5-yl)-2,17-diazatetracyclo[9.8.0.0^3,^8.0^1^3,^1^8]nonadeca-1(19),3,5,7,11,13(18)-hexaen-16-one
• Synonyms: 4-(2-amino-1,3-thiazol-5-yl)-1,3,4,6,7,12-hexahydro-2H-quino[7,6-b][1]benzazepin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929226
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5176432
• LogD (pH = 7.4): 3.5860794
• Log P: 3.587041
• Molar Refractivity: 104.8391 cm^3
• Polarizability: 38.34918 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.99
• LOG S: -5.52
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 1