2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(3-ethylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 433151
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12n(nc(n1)CC(=O)N1CC(NCC1)CC)c(cc(n2)C)C
• Canonical SMILES: CCC1NCCN(C1)C(=O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C15H22N6O/c1-4-12-9-20(6-5-16-12)14(22)8-13-18-15-17-10(2)7-11(3)21(15)19-13/h7,12,16H,4-6,8-9H2,1-3H3
• InChIKey: SVJSUTBRVSBIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(3-ethylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(3-ethylpiperazin-1-yl)ethanone
• 别名: 2-[2-(3-ethylpiperazin-1-yl)-2-oxoethyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3852082
• LogD (pH = 7.4): 0.36711952
• Log P: 1.0940956
• 摩尔折射率: 95.6284 cm^3
• 极化性: 31.800964 Å^3
• 极化表面积: 75.42 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: 0.66
• LOG S: -1.97
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3