(3S)-N,N-dimethyl-1-[2-(methylsulfanyl)pyrimidin-4-yl]azepan-3-amine

• ChemBase ID: 343027
• Molecular Formular: C13H22N4S
• Molecular Mass: 266.40558
• Monoisotopic Mass: 266.15651772
• SMILES: n1c(N2C[C@@H](N(C)C)CCCC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C13H22N4S/c1-16(2)11-6-4-5-9-17(10-11)12-7-8-14-13(15-12)18-3/h7-8,11H,4-6,9-10H2,1-3H3/t11-/m0/s1
• InChIKey: OHWMTBXMRAQGDL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-[2-(methylsulfanyl)pyrimidin-4-yl]azepan-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-[2-(methylsulfanyl)pyrimidin-4-yl]azepan-3-amine
• Synonyms: (3S)-N,N-dimethyl-1-[2-(methylthio)pyrimidin-4-yl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.60229576
• LogD (pH = 7.4): 1.1168628
• Log P: 2.9880178
• Molar Refractivity: 80.0006 cm^3
• Polarizability: 30.121397 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -2.0
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3