3-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 366665
• Molecular Formular: C17H27N5OS
• Molecular Mass: 349.49418
• Monoisotopic Mass: 349.19363151
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1cnc(nc1)SCC)CC2
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C17H27N5OS/c1-3-24-16-19-11-14(12-20-16)13-22-9-5-17(6-10-22)15(23)18-7-4-8-21(17)2/h11-12H,3-10,13H2,1-2H3,(H,18,23)
• InChIKey: WPUBJUJANQKNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-{[2-(ethylthio)pyrimidin-5-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.475879
• Log P: 0.58927023
• Molar Refractivity: 99.9585 cm^3
• Polarizability: 38.35742 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.796908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6255403

供应商提供(Chembridge)

• Log P: 0.55
• LOG S: -2.22
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1