2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 380455
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C14H22N4O3/c1-8-11(9(2)17-14(15)16-8)5-13(21)18-4-3-10(7-19)12(20)6-18/h10,12,19-20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,12+/m1/s1
• InChIKey: QSDYBCQVQVQODN-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.433681
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.98535
• LogD (pH = 7.4): -1.8168406
• Log P: -1.8141929
• 摩尔折射率: 79.2799 cm^3
• 极化性: 29.721785 Å^3
• 极化表面积: 112.57 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: 3
• Log P: -1.46
• LOG S: -1.41
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 3