1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase编号: 431673
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)c2nc3n(c2)cc(cc3)C)CC1)C
• Canonical SMILES: Cc1nc2ncnn2c(c1)N1CCN(CC1)C(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C19H20N8O/c1-13-3-4-16-23-15(11-26(16)10-13)18(28)25-7-5-24(6-8-25)17-9-14(2)22-19-20-12-21-27(17)19/h3-4,9-12H,5-8H2,1-2H3
• InChIKey: WRYWPGURTVHQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 5-methyl-7-{4-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-piperazinyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -3.0
• 极化表面积: 83.93 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.1461039
• LogD (pH = 7.4): 1.1549078
• Log P: 1.1550213
• 摩尔折射率: 117.4177 cm^3
• 极化性: 38.252888 Å^3
• 极化表面积: 83.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 6