N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase ID: 579126
• Molecular Formular: C16H23N5S2
• Molecular Mass: 349.51732
• Monoisotopic Mass: 349.13948776
• SMILES: c1(N2CCC(CC2)NCCc2nc(sc2)CSC)ncccn1
• Canonical SMILES: CSCc1scc(n1)CCNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H23N5S2/c1-22-12-15-20-14(11-23-15)3-8-17-13-4-9-21(10-5-13)16-18-6-2-7-19-16/h2,6-7,11,13,17H,3-5,8-10,12H2,1H3
• InChIKey: UIDMNFAXPYLDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1-(pyrimidin-2-yl)piperidin-4-amine
• Synonyms: N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-1-pyrimidin-2-ylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2782198
• LogD (pH = 7.4): -0.3186311
• Log P: 1.9187135
• Molar Refractivity: 98.1724 cm^3
• Polarizability: 37.402534 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -2.85
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7