1-(1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-3-methylbutan-1-ol

• ChemBase编号: 718511
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nc2n(c1)cc(cn2)Cl)CC(C)C
• InChI: InChI=1S/C17H23ClN4O2/c1-11(2)7-15(23)12-3-5-21(6-4-12)16(24)14-10-22-9-13(18)8-19-17(22)20-14/h8-12,15,23H,3-7H2,1-2H3
• InChIKey: MCXYLNLPWQPIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-3-methylbutan-1-ol
• IUPAC传统名: 1-(1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-{1-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5445217
• LogD (pH = 7.4): 1.5445278
• Log P: 1.5445279
• 摩尔折射率: 94.7289 cm^3
• 极化性: 35.49987 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.11
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4