N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 602679
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2cn3c(n2)nccc3)cc(n1)C
• InChI: InChI=1S/C18H23N7O/c1-3-4-6-15-22-13(2)11-16(24-15)19-8-9-20-17(26)14-12-25-10-5-7-21-18(25)23-14/h5,7,10-12H,3-4,6,8-9H2,1-2H3,(H,20,26)(H,19,22,24)
• InChIKey: MMWIZWQFBHRDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.436988
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.30383664
• LogD (pH = 7.4): 1.5789078
• Log P: 1.6995158
• 摩尔折射率: 102.6981 cm^3
• 极化性: 36.94813 Å^3
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.6
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 8