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

• ChemBase编号: 514342
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c12c(c(nc(n1)C)NC1(CN3CCCCC3)CCCCC1)cnn2C
• Canonical SMILES: Cc1nc(NC2(CCCCC2)CN2CCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H30N6/c1-15-21-17(16-13-20-24(2)18(16)22-15)23-19(9-5-3-6-10-19)14-25-11-7-4-8-12-25/h13H,3-12,14H2,1-2H3,(H,21,22,23)
• InChIKey: IFIIFWSTYJSJEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.072847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7181086
• LogD (pH = 7.4): 0.57805747
• Log P: 2.8274734
• 摩尔折射率: 114.1026 cm^3
• 极化性: 39.0225 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 3.25
• LOG S: -3.46
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4