N-(cyclohex-1-en-1-ylmethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 687915
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c12c(c(nc(n1)C)NCC1=CCCCC1)cnn2C
• Canonical SMILES: Cc1nc(NCC2=CCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H19N5/c1-10-17-13(12-9-16-19(2)14(12)18-10)15-8-11-6-4-3-5-7-11/h6,9H,3-5,7-8H2,1-2H3,(H,15,17,18)
• InChIKey: PUGVHZLZLUWYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(1-cyclohexen-1-ylmethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.04681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0427532
• LogD (pH = 7.4): 2.2418597
• Log P: 2.2451003
• 摩尔折射率: 89.5557 cm^3
• 极化性: 28.772757 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.37
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3