N2-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 525709
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCNc1cnccc1)CC
• Canonical SMILES: CCc1cc(NCCNc2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N6/c1-4-14-10-16(23-17(21-14)12(2)13(3)22-23)20-9-8-19-15-6-5-7-18-11-15/h5-7,10-11,19-20H,4,8-9H2,1-3H3
• InChIKey: MRIATDSHFRWAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-pyridin-3-ylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4716276
• LogD (pH = 7.4): 1.7431757
• Log P: 1.7485659
• 摩尔折射率: 104.1977 cm^3
• 极化性: 34.16679 Å^3
• 极化表面积: 67.14 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: 2
• Log P: 1.8
• LOG S: -3.0
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 6