5-ethyl-2,3-dimethyl-N-[2-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 373903
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1cnccc1)CC
• Canonical SMILES: CCc1cc(NCCc2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H21N5/c1-4-15-10-16(19-9-7-14-6-5-8-18-11-14)22-17(20-15)12(2)13(3)21-22/h5-6,8,10-11,19H,4,7,9H2,1-3H3
• InChIKey: NXZFRYSPJZUOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[2-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[2-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[2-(3-pyridinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2289164
• LogD (pH = 7.4): 2.4823377
• Log P: 2.4872012
• 摩尔折射率: 99.2825 cm^3
• 极化性: 32.948814 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -2.77
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5