(2S)-2-amino-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 539066
• 分子式: C15H22F3N5OS
• 平均质量: 377.4282896
• 单一同位素质量: 377.14971601
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)[C@@H](N)CCSC)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F)N
• InChI: InChI=1S/C15H22F3N5OS/c1-10-9-12(15(16,17)18)21-14(20-10)23-6-4-22(5-7-23)13(24)11(19)3-8-25-2/h9,11H,3-8,19H2,1-2H3/t11-/m0/s1
• InChIKey: CWKWCOCKQGNRPW-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: (2S)-2-amino-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-4-(methylsulfanyl)butan-1-one
• 别名: (2S)-4-(methylthio)-1-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-1-oxo-2-butanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.066584
• LogD (pH = 7.4): 0.5566503
• Log P: 1.601711
• 摩尔折射率: 92.5537 cm^3
• 极化性: 34.263634 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.05
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6