2-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

• ChemBase ID: 681449
• Molecular Formular: C17H30N6OS
• Molecular Mass: 366.5247
• Monoisotopic Mass: 366.22018061
• SMILES: n1c(N2CCN(CC(=O)N(C)C)CCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C17H30N6OS/c1-4-5-11-25-17-19-14(18)12-15(20-17)23-8-6-7-22(9-10-23)13-16(24)21(2)3/h12H,4-11,13H2,1-3H3,(H2,18,19,20)
• InChIKey: ALBXRCLTBGJLNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• Synonyms: 2-{4-[6-amino-2-(butylthio)pyrimidin-4-yl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.84418774
• LogD (pH = 7.4): 1.6495445
• Log P: 2.0703647
• Molar Refractivity: 107.7217 cm^3
• Polarizability: 39.83997 Å^3
• Polar Surface Area: 78.59 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: 2.67
• LOG S: -4.15
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 7