(4S)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 694033
• 分子式: C15H19ClN4O2
• 平均质量: 322.78996
• 单一同位素质量: 322.11965355
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H19ClN4O2/c1-14(2)9-19(5-4-15(14,3)22)12(21)11-8-20-7-10(16)6-17-13(20)18-11/h6-8,22H,4-5,9H2,1-3H3/t15-/m0/s1
• InChIKey: HANIKTACLIEWIA-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6654876
• LogD (pH = 7.4): 0.6654936
• Log P: 0.6654937
• 摩尔折射率: 85.216 cm^3
• 极化性: 31.8391 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.51
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 1