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

• ChemBase ID: 865010
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: c12c(ncn(c1=O)Cc1ccc(N3C(=O)CCC3)cc1)sc1c2CCNC1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C20H20N4O2S/c25-17-2-1-9-24(17)14-5-3-13(4-6-14)11-23-12-22-19-18(20(23)26)15-7-8-21-10-16(15)27-19/h3-6,12,21H,1-2,7-11H2
• InChIKey: SQZJCFSUCKJDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-oxopyrrolidin-1-yl)phenyl]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-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[4-(2-oxopyrrolidin-1-yl)benzyl]-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): -0.9330448
• LogD (pH = 7.4): 0.79346824
• Log P: 1.6787851
• Molar Refractivity: 105.8903 cm^3
• Polarizability: 39.187576 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.25
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3