(2S,3R)-3-hydroxy-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]butanamide

• ChemBase编号: 490799
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(N[C@H](C(=O)N)[C@H](O)C)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N[C@H](C(=O)N)[C@H](O)C)C
• InChI: InChI=1S/C12H20N4O2/c1-4-5-9-6-14-8(3)15-12(9)16-10(7(2)17)11(13)18/h6-7,10,17H,4-5H2,1-3H3,(H2,13,18)(H,14,15,16)/t7-,10+/m1/s1
• InChIKey: HXQHCMGCBBYDEV-XCBNKYQSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]butanamide
• IUPAC传统名: (2S,3R)-3-hydroxy-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]butanamide
• 别名: (2S,3R)-3-hydroxy-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 14.25619
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.053659074
• LogD (pH = 7.4): 0.6842091
• Log P: 0.70352376
• 摩尔折射率: 70.4604 cm^3
• 极化性: 26.115215 Å^3
• 极化表面积: 101.13 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: 4
• 质子供体: 3
• Log P: 0.64
• LOG S: -1.58
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 6