2-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)ethan-1-amine

• ChemBase编号: 857226
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c12c(N3CC(CCC3)CCN)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCC(C2)CCN)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H26N6/c1-3-5-14-19-15-13(10-18-21(15)2)16(20-14)22-9-4-6-12(11-22)7-8-17/h10,12H,3-9,11,17H2,1-2H3
• InChIKey: OFZKLRDNZLXUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)ethan-1-amine
• IUPAC传统名: 2-(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)ethanamine
• 别名: 2-[1-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9717908
• LogD (pH = 7.4): -0.32973963
• Log P: 2.327466
• 摩尔折射率: 101.3012 cm^3
• 极化性: 34.224247 Å^3
• 极化表面积: 72.86 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: 0.73
• LOG S: -1.02
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5