(2S)-2-amino-3-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 678608
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: C(=O)(N1CCC(c2ncncc2C)CC1)[C@@H](N)CO
• Canonical SMILES: OC[C@@H](C(=O)N1CCC(CC1)c1ncncc1C)N
• InChI: InChI=1S/C13H20N4O2/c1-9-6-15-8-16-12(9)10-2-4-17(5-3-10)13(19)11(14)7-18/h6,8,10-11,18H,2-5,7,14H2,1H3/t11-/m0/s1
• InChIKey: ZNRDUQOWHOIRKW-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-3-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: (2S)-2-amino-3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.917704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.257716
• LogD (pH = 7.4): -1.5690988
• Log P: -0.99422836
• 摩尔折射率: 71.7498 cm^3
• 极化性: 27.683533 Å^3
• 极化表面积: 92.34 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -1.98
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3