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

• ChemBase编号: 582583
• 分子式: C16H24F3N5O2
• 平均质量: 375.3892696
• 单一同位素质量: 375.18820969
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)CC(O)CN)CC1
• Canonical SMILES: NCC(CC(=O)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C)O
• InChI: InChI=1S/C16H24F3N5O2/c1-10(2)12-8-13(16(17,18)19)22-15(21-12)24-5-3-23(4-6-24)14(26)7-11(25)9-20/h8,10-11,25H,3-7,9,20H2,1-2H3
• InChIKey: MRTUKAKMMPUUOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.680391
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7443137
• LogD (pH = 7.4): -0.71247655
• Log P: 1.2317183
• 摩尔折射率: 90.8344 cm^3
• 极化性: 33.716583 Å^3
• 极化表面积: 95.58 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.48
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6