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

• ChemBase编号: 863498
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C15H24N4O2/c1-9-8-19(6-5-15(9,4)21)13(20)7-12-10(2)17-14(16)18-11(12)3/h9,21H,5-8H2,1-4H3,(H2,16,17,18)/t9-,15+/m1/s1
• InChIKey: QFAGMURWKHVVKA-PSLIRLAXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.713988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6527038
• LogD (pH = 7.4): -0.48419428
• Log P: -0.48154652
• 摩尔折射率: 82.2538 cm^3
• 极化性: 30.899055 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.71
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2