5-ethyl-N-methyl-N-(pyrimidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 349628
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: n12c(cc(nc1ccn2)CC)N(Cc1ncncc1)C
• Canonical SMILES: CCc1cc(N(Cc2ccncn2)C)n2c(n1)ccn2
• InChI: InChI=1S/C14H16N6/c1-3-11-8-14(20-13(18-11)5-7-17-20)19(2)9-12-4-6-15-10-16-12/h4-8,10H,3,9H2,1-2H3
• InChIKey: YIXVRUGPXSRNAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-(pyrimidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-(pyrimidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-methyl-N-(pyrimidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5645789
• LogD (pH = 7.4): 1.5646473
• Log P: 1.5646482
• 摩尔折射率: 87.4286 cm^3
• 极化性: 28.613827 Å^3
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.23
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4