N2-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase编号: 557703
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCNc1c(cncc1)C)CC
• Canonical SMILES: CCc1cc(NCCNc2ccncc2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H24N6/c1-5-15-10-17(24-18(22-15)13(3)14(4)23-24)21-9-8-20-16-6-7-19-11-12(16)2/h6-7,10-11,21H,5,8-9H2,1-4H3,(H,19,20)
• InChIKey: OBFYRAZVPZWPPX-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-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• 别名: N-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-(3-methylpyridin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2770826
• LogD (pH = 7.4): 1.3297772
• Log P: 2.2619872
• 摩尔折射率: 109.2389 cm^3
• 极化性: 35.92718 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: 3.71
• LOG S: -4.73
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 6