2,5,6-trimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidin-4-amine

• ChemBase编号: 558704
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c12n(ncc1CNc1nc(nc(c1C)C)C)cccn2
• Canonical SMILES: Cc1nc(NCc2cnn3c2nccc3)c(c(n1)C)C
• InChI: InChI=1S/C14H16N6/c1-9-10(2)18-11(3)19-13(9)16-7-12-8-17-20-6-4-5-15-14(12)20/h4-6,8H,7H2,1-3H3,(H,16,18,19)
• InChIKey: HLCLYOGSBJSXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.664406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58399117
• LogD (pH = 7.4): 1.826416
• Log P: 1.9356232
• 摩尔折射率: 89.8149 cm^3
• 极化性: 28.46343 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.32
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 3