1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(2-methylphenyl)piperidine

• ChemBase编号: 781099
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c12n(ncc1CN1CC(c3c(C)cccc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H26N4/c1-15-7-4-5-9-20(15)18-8-6-10-24(13-18)14-19-12-22-25-17(3)11-16(2)23-21(19)25/h4-5,7,9,11-12,18H,6,8,10,13-14H2,1-3H3
• InChIKey: SJMXBLOJSICKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(2-methylphenyl)piperidine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(2-methylphenyl)piperidine
• 别名: 5,7-dimethyl-3-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6555998
• LogD (pH = 7.4): 2.303473
• Log P: 3.7878652
• 摩尔折射率: 113.8073 cm^3
• 极化性: 39.058933 Å^3
• 极化表面积: 33.43 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: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.82
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 3