4-(2-methyl-1-{4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}propan-2-yl)morpholine

• ChemBase ID: 508459
• Molecular Formular: C17H29N5OS
• Molecular Mass: 351.51006
• Monoisotopic Mass: 351.20928157
• SMILES: n1c(N2CCN(CC(N3CCOCC3)(C)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C17H29N5OS/c1-17(2,22-10-12-23-13-11-22)14-20-6-8-21(9-7-20)15-4-5-18-16(19-15)24-3/h4-5H,6-14H2,1-3H3
• InChIKey: FFTYBPOJTXLRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1-{4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}propan-2-yl)morpholine
• IUPAC Traditional name: 4-(2-methyl-1-{4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}propan-2-yl)morpholine
• Synonyms: 4-(1,1-dimethyl-2-{4-[2-(methylthio)pyrimidin-4-yl]piperazin-1-yl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.55841696
• LogD (pH = 7.4): 1.4438394
• Log P: 2.4036553
• Molar Refractivity: 102.37 cm^3
• Polarizability: 38.978416 Å^3
• Polar Surface Area: 44.73 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -1.63
• Polar Surface Area: 44.73 Å^2