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

• ChemBase编号: 443929
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n12c(nc(cc1NCCNc1c(cncc1)C)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCCNc2ccncc2C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C16H20N6/c1-11-10-17-5-4-14(11)18-6-7-19-15-8-12(2)20-16-9-13(3)21-22(15)16/h4-5,8-10,19H,6-7H2,1-3H3,(H,17,18)
• InChIKey: VYBMLGJYNLVHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• 别名: (2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl){2-[(3-methyl-4-pyridinyl)amino]ethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.063059695
• LogD (pH = 7.4): 0.11581916
• Log P: 1.04803
• 摩尔折射率: 99.5708 cm^3
• 极化性: 32.326 Å^3
• 极化表面积: 67.14 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: 2
• Log P: 2.72
• LOG S: -3.69
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 5