2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase编号: 581537
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C13H21N5O2/c1-7-9(8(2)17-13(14)16-7)5-12(20)18-10-3-4-15-6-11(10)19/h10-11,15,19H,3-6H2,1-2H3,(H,18,20)(H2,14,16,17)/t10-,11-/m1/s1
• InChIKey: RMGQLPANCSCAAX-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.169095
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.158145
• LogD (pH = 7.4): -3.8201692
• Log P: -1.829719
• 摩尔折射率: 75.8317 cm^3
• 极化性: 28.760548 Å^3
• 极化表面积: 113.16 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: 4
• Log P: -1.87
• LOG S: -0.95
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 3