3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 691151
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)OC1CCN(CC1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H20N6OS/c1-5-20-18(21-6-1)25-12-3-8-24(9-4-12)16-15-13-2-7-19-10-14(13)26-17(15)23-11-22-16/h1,5-6,11-12,19H,2-4,7-10H2
• InChIKey: XZSQFITVBSAABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.87934005
• LogD (pH = 7.4): 0.6278936
• Log P: 2.1338873
• Molar Refractivity: 101.6933 cm^3
• Polarizability: 38.415855 Å^3
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -2.38
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 3