(3R,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-ethylpiperidine-3,4-diol

• ChemBase编号: 653258
• 分子式: C14H17ClN4O3
• 平均质量: 324.76278
• 单一同位素质量: 324.0989181
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cn2c(n1)ncc(c2)Cl
• InChI: InChI=1S/C14H17ClN4O3/c1-2-14(22)3-4-18(8-11(14)20)12(21)10-7-19-6-9(15)5-16-13(19)17-10/h5-7,11,20,22H,2-4,8H2,1H3/t11-,14-/m1/s1
• InChIKey: IWCLLFCKAGISAH-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47395986
• LogD (pH = 7.4): -0.47395423
• Log P: -0.4739537
• 摩尔折射率: 82.0778 cm^3
• 极化性: 30.686434 Å^3
• 极化表面积: 90.96 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.79
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 2