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

• ChemBase编号: 452209
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C14H22N4O2/c1-8-6-18(7-14(8,4)20)12(19)5-11-9(2)16-13(15)17-10(11)3/h8,20H,5-7H2,1-4H3,(H2,15,16,17)/t8-,14+/m1/s1
• InChIKey: GMAOAWIRWAUXLC-CLAHSXSESA-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-3,4-dimethylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71266353
• LogD (pH = 7.4): -0.54415405
• Log P: -0.54150623
• 摩尔折射率: 77.3884 cm^3
• 极化性: 29.064358 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: -0.18
• LOG S: -2.39
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2