2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 708474
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H28N4O2/c1-14-18(15(2)24-20(22)23-14)12-19(26)25-10-9-21(3,27)17(13-25)11-16-7-5-4-6-8-16/h4-8,17,27H,9-13H2,1-3H3,(H2,22,23,24)/t17-,21+/m0/s1
• InChIKey: JKRQSWCUXNMPAI-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-benzyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.694191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.92566884
• LogD (pH = 7.4): 1.0941783
• Log P: 1.0968261
• 摩尔折射率: 106.9498 cm^3
• 极化性: 40.4708 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.61
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4