N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 755887
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(cc(nc1ccn2)CCC)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCCc1nc2ccnn2c(c1)N(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C16H22N6/c1-4-6-14-9-16(22-15(19-14)7-8-17-22)20(3)11-13-10-18-21(5-2)12-13/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: DSCZZYDZGPGYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6358018
• LogD (pH = 7.4): 2.6359217
• Log P: 2.6359234
• 摩尔折射率: 109.5395 cm^3
• 极化性: 32.651356 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.79
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 6