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

• ChemBase编号: 649725
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12c(c(nc(n1)COC)NCCc1c[nH]c3c1cccc3)cnn2C
• Canonical SMILES: COCc1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H20N6O/c1-24-18-14(10-21-24)17(22-16(23-18)11-25-2)19-8-7-12-9-20-15-6-4-3-5-13(12)15/h3-6,9-10,20H,7-8,11H2,1-2H3,(H,19,22,23)
• InChIKey: VMKNQWDALIFXTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.151932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4193945
• LogD (pH = 7.4): 2.4194045
• Log P: 2.4194047
• 摩尔折射率: 109.9452 cm^3
• 极化性: 37.869038 Å^3
• 极化表面积: 80.65 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: 2
• Log P: 2.17
• LOG S: -4.62
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 6