(2R)-2-amino-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one

• ChemBase编号: 848247
• 分子式: C13H18F3N5O
• 平均质量: 317.3101296
• 单一同位素质量: 317.14634488
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)[C@H](N)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)[C@H](N)C
• InChI: InChI=1S/C13H18F3N5O/c1-8-7-10(13(14,15)16)19-12(18-8)21-5-3-20(4-6-21)11(22)9(2)17/h7,9H,3-6,17H2,1-2H3/t9-/m1/s1
• InChIKey: MRZHQDYWPLWRGO-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one
• IUPAC传统名: (2R)-2-amino-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one
• 别名: ((1R)-1-methyl-2-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7022686
• LogD (pH = 7.4): -0.07027503
• Log P: 0.95028263
• 摩尔折射率: 75.465 cm^3
• 极化性: 27.589964 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.71
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3