1-[2-(1-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 782812
• Molecular Formular: C20H27N5OS
• Molecular Mass: 385.52628
• Monoisotopic Mass: 385.19363151
• SMILES: c12c(N3C(CCN4C(=O)CCC4)CCCC3)ncnc1sc1c2CCNC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C20H27N5OS/c26-17-5-3-9-24(17)11-7-14-4-1-2-10-25(14)19-18-15-6-8-21-12-16(15)27-20(18)23-13-22-19/h13-14,21H,1-12H2
• InChIKey: RLUFYKDTBWYWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(1-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• Synonyms: 1-{2-[1-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)piperidin-2-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.84404236
• LogD (pH = 7.4): 0.66335154
• Log P: 2.1690352
• Molar Refractivity: 108.962 cm^3
• Polarizability: 41.44448 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.61
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4