N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase ID: 380526
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: n1c(N2CCC(N(Cc3nnc(o3)C)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C15H22N6OS/c1-11-18-19-14(22-11)10-20(2)12-5-8-21(9-6-12)13-4-7-16-15(17-13)23-3/h4,7,12H,5-6,8-10H2,1-3H3
• InChIKey: ZZAFBSZKUKWRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC Traditional name: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• Synonyms: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 34.771187 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1800231
• LogD (pH = 7.4): 0.70048136
• Log P: 0.9881902
• Molar Refractivity: 94.9263 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 1.39
• LOG S: -1.82