4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 726160
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c12c(ncn(c1=O)Cc1noc(c1)CC(C)C)sc1c2CCNC1
• Canonical SMILES: CC(Cc1onc(c1)Cn1cnc2c(c1=O)c1CCNCc1s2)C
• InChI: InChI=1S/C17H20N4O2S/c1-10(2)5-12-6-11(20-23-12)8-21-9-19-16-15(17(21)22)13-3-4-18-7-14(13)24-16/h6,9-10,18H,3-5,7-8H2,1-2H3
• InChIKey: BNLMBYWTRGJWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-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-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[(5-isobutylisoxazol-3-yl)methyl]-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): -0.36182928
• LogD (pH = 7.4): 1.3646874
• Log P: 2.2496943
• Molar Refractivity: 94.7592 cm^3
• Polarizability: 34.65724 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -2.96
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4