11-methyl-5-(pyrimidin-4-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 475930
• Molecular Formular: C15H11N5OS
• Molecular Mass: 309.34574
• Monoisotopic Mass: 309.068431
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)Cc1ncncc1
• Canonical SMILES: Cc1ccc2c(n1)sc1c2ncn(c1=O)Cc1ccncn1
• InChI: InChI=1S/C15H11N5OS/c1-9-2-3-11-12-13(22-14(11)19-9)15(21)20(8-18-12)6-10-4-5-16-7-17-10/h2-5,7-8H,6H2,1H3
• InChIKey: JDOPXECLLSVUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.120424
• LogD (pH = 7.4): 1.1204759
• Log P: 1.1204765
• Molar Refractivity: 84.0622 cm^3
• Polarizability: 31.049631 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.16
• LOG S: -2.9
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 2