(2S)-2-amino-3-hydroxy-1-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one

• ChemBase编号: 539782
• 分子式: C15H22F3N5O2
• 平均质量: 361.3626896
• 单一同位素质量: 361.17255963
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)[C@@H](N)CO)CC1
• Canonical SMILES: OC[C@@H](C(=O)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C)N
• InChI: InChI=1S/C15H22F3N5O2/c1-9(2)11-7-12(15(16,17)18)21-14(20-11)23-5-3-22(4-6-23)13(25)10(19)8-24/h7,9-10,24H,3-6,8,19H2,1-2H3/t10-/m0/s1
• InChIKey: PUKGFCZMDYZEOS-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-hydroxy-1-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one
• IUPAC传统名: (2S)-2-amino-3-hydroxy-1-{4-[4-isopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one
• 别名: (2S)-2-amino-3-{4-[4-isopropyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 14.917692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1176388
• LogD (pH = 7.4): 0.5720467
• Log P: 1.1468948
• 摩尔折射率: 86.2101 cm^3
• 极化性: 31.907913 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.51
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5