(2S,3R)-3-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}butanamide

• ChemBase编号: 822667
• 分子式: C11H15F3N4O2
• 平均质量: 292.2576096
• 单一同位素质量: 292.1147104
• SMILES: [C@@H](Nc1nc(ccn1)CCC(F)(F)F)(C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)Nc1nccc(n1)CCC(F)(F)F)O
• InChI: InChI=1S/C11H15F3N4O2/c1-6(19)8(9(15)20)18-10-16-5-3-7(17-10)2-4-11(12,13)14/h3,5-6,8,19H,2,4H2,1H3,(H2,15,20)(H,16,17,18)/t6-,8+/m1/s1
• InChIKey: CEAFOOQSWALFBI-SVRRBLITSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}butanamide
• IUPAC传统名: (2S,3R)-3-hydroxy-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}butanamide
• 别名: N~2~-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-L-threoninamide

理论计算性质

JChem

• Acid pKa: 10.875917
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.26605198
• LogD (pH = 7.4): 0.27710408
• Log P: 0.27740583
• 摩尔折射率: 65.828 cm^3
• 极化性: 23.887787 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.21
• LOG S: -2.82
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 6