N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 720497
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12c(c(nc(n1)COC)NCCC1=CCCCC1)cnn2C
• Canonical SMILES: COCc1nc(NCCC2=CCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H23N5O/c1-21-16-13(10-18-21)15(19-14(20-16)11-22-2)17-9-8-12-6-4-3-5-7-12/h6,10H,3-5,7-9,11H2,1-2H3,(H,17,19,20)
• InChIKey: BFZSHYXMACESJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.795374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2898197
• LogD (pH = 7.4): 2.28983
• Log P: 2.28983
• 摩尔折射率: 100.7641 cm^3
• 极化性: 33.22474 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.96
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6