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

• ChemBase编号: 532727
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c12c(c(nc(n2)C)NCCN2CC(CCC2)C)c(nn1C)C
• Canonical SMILES: CC1CCCN(C1)CCNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H26N6/c1-11-6-5-8-22(10-11)9-7-17-15-14-12(2)20-21(4)16(14)19-13(3)18-15/h11H,5-10H2,1-4H3,(H,17,18,19)
• InChIKey: JJMSOOBUSXGFGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.587315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3572137
• LogD (pH = 7.4): 0.29983026
• Log P: 1.9074438
• 摩尔折射率: 102.2619 cm^3
• 极化性: 34.144264 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: 2.37
• LOG S: -2.42
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4