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

• ChemBase编号: 658672
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(cc(nc1ccn2)CC)N(Cc1c(n(nc1C)C)C)C
• Canonical SMILES: CCc1nc2ccnn2c(c1)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C16H22N6/c1-6-13-9-16(22-15(18-13)7-8-17-22)20(4)10-14-11(2)19-21(5)12(14)3/h7-9H,6,10H2,1-5H3
• InChIKey: NCFPODUNPQYDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[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): 2.1633584
• LogD (pH = 7.4): 2.1654515
• Log P: 2.1654782
• 摩尔折射率: 109.9311 cm^3
• 极化性: 32.493614 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.67
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4