1,6-dimethyl-N-[(1-propylcyclobutyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 817462
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c12c(c(nc(n1)C)NCC1(CCC1)CCC)cnn2C
• Canonical SMILES: CCCC1(CCC1)CNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C15H23N5/c1-4-6-15(7-5-8-15)10-16-13-12-9-17-20(3)14(12)19-11(2)18-13/h9H,4-8,10H2,1-3H3,(H,16,18,19)
• InChIKey: ZORSVJWZTLBYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[(1-propylcyclobutyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-[(1-propylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[(1-propylcyclobutyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.200642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7612543
• LogD (pH = 7.4): 2.9744334
• Log P: 2.9779654
• 摩尔折射率: 93.1808 cm^3
• 极化性: 30.855804 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 3.37
• LOG S: -4.07
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5