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

• ChemBase编号: 860140
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H17ClN4O2/c1-9-6-18(4-3-14(9,2)21)12(20)11-8-19-7-10(15)5-16-13(19)17-11/h5,7-9,21H,3-4,6H2,1-2H3/t9-,14+/m1/s1
• InChIKey: LEAWMFQUEFQAFL-OTYXRUKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7163515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17313598
• LogD (pH = 7.4): 0.17314205
• Log P: 0.17314215
• 摩尔折射率: 80.8731 cm^3
• 极化性: 30.011187 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: 0.58
• LOG S: -1.95
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 1