5-(2-hydroxypropyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 740899
• Molecular Formular: C13H13N3O2S
• Molecular Mass: 275.32622
• Monoisotopic Mass: 275.07284767
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)CC(O)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)sc1c2ccc(n1)C)O
• InChI: InChI=1S/C13H13N3O2S/c1-7-3-4-9-10-11(19-12(9)15-7)13(18)16(6-14-10)5-8(2)17/h3-4,6,8,17H,5H2,1-2H3
• InChIKey: WHKVQNDQSGMKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxypropyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 5-(2-hydroxypropyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• Synonyms: 3-(2-hydroxypropyl)-7-methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9644534
• LogD (pH = 7.4): 0.9645141
• Log P: 0.9645149
• Molar Refractivity: 74.0186 cm^3
• Polarizability: 27.560074 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -1.74
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2