1,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 412053
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12c(c(nc(n1)C)NCCN1CC(c3ccccc3)CCC1)cnn2C
• Canonical SMILES: Cc1nc(NCCN2CCCC(C2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H26N6/c1-15-23-19(18-13-22-25(2)20(18)24-15)21-10-12-26-11-6-9-17(14-26)16-7-4-3-5-8-16/h3-5,7-8,13,17H,6,9-12,14H2,1-2H3,(H,21,23,24)
• InChIKey: DDBCYVXZMZHCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.696556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40295866
• LogD (pH = 7.4): 1.2525548
• Log P: 2.8638635
• 摩尔折射率: 117.7654 cm^3
• 极化性: 40.067177 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.64
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5