tert-butyl N-({6-chloroimidazo[1,2-a]pyridin-5-yl}methyl)carbamate

• ChemBase编号: 102049
• 分子式: C13H16ClN3O2
• 平均质量: 281.73804
• 单一同位素质量: 281.09310445
• SMILES: c1(c(n2c(cc1)ncc2)CNC(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCc1c(Cl)ccc2n1ccn2
• InChI: InChI=1S/C13H16ClN3O2/c1-13(2,3)19-12(18)16-8-10-9(14)4-5-11-15-6-7-17(10)11/h4-7H,8H2,1-3H3,(H,16,18)
• InChIKey: ZPLYIKUZAWDDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-({6-chloroimidazo[1,2-a]pyridin-5-yl}methyl)carbamate
• IUPAC传统名: tert-butyl N-({6-chloroimidazo[1,2-a]pyridin-5-yl}methyl)carbamate
• 别名: tert-Butyl ((6-chloroimidazo[1,2-a]pyridin-5-yl)methyl)carbamate

登记号

• PubChem SID: 162105670
• PubChem CID: 71300166

理论计算性质

• Acid pKa: 13.189907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1074581
• LogD (pH = 7.4): 1.8502321
• Log P: 1.901461
• 摩尔折射率: 73.9651 cm^3
• 极化性: 28.157324 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true