1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 489171
• 分子式: C15H20ClN5O2
• 平均质量: 337.8046
• 单一同位素质量: 337.13055259
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cn2c(n1)ncc(c2)Cl)C
• InChI: InChI=1S/C15H20ClN5O2/c1-19(2)9-15(23)4-3-5-20(10-15)13(22)12-8-21-7-11(16)6-17-14(21)18-12/h6-8,23H,3-5,9-10H2,1-2H3
• InChIKey: DULMZDHURDHRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3839831
• LogD (pH = 7.4): -1.786992
• Log P: -0.1869419
• 摩尔折射率: 89.5064 cm^3
• 极化性: 33.36844 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.56
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3