N,1,6-trimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 640882
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c12c(nc(nc1N(Cc1cnccc1)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(Cc2cccnc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H16N6/c1-10-17-13(12-8-16-20(3)14(12)18-10)19(2)9-11-5-4-6-15-7-11/h4-8H,9H2,1-3H3
• InChIKey: BIXRKVYLWQFFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,6-trimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,6-trimethyl-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,6-trimethyl-N-(3-pyridinylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4442501
• LogD (pH = 7.4): 1.6642221
• Log P: 1.6675005
• 摩尔折射率: 89.7282 cm^3
• 极化性: 29.226727 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 0.24
• LOG S: -1.37
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3