N,1,6-trimethyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 434746
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c12c(nc(nc1N(CC1N(C)CCCC1)C)C)n(nc2)C
• Canonical SMILES: CN1CCCCC1CN(c1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C15H24N6/c1-11-17-14(13-9-16-21(4)15(13)18-11)20(3)10-12-7-5-6-8-19(12)2/h9,12H,5-8,10H2,1-4H3
• InChIKey: WEOQPKLZESFVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,6-trimethyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,6-trimethyl-N-[(1-methylpiperidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,6-trimethyl-N-[(1-methyl-2-piperidinyl)methyl]-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): -1.1721371
• LogD (pH = 7.4): 0.5409183
• Log P: 2.0323172
• 摩尔折射率: 97.1038 cm^3
• 极化性: 32.382248 Å^3
• 极化表面积: 50.08 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: 0.67
• LOG S: -0.87
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3