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

• ChemBase编号: 743196
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12c(c(nc(n1)CC)NCCN1c3c(CC1)cccc3)cnn2C
• Canonical SMILES: CCc1nc(NCCN2CCc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6/c1-3-16-21-17(14-12-20-23(2)18(14)22-16)19-9-11-24-10-8-13-6-4-5-7-15(13)24/h4-7,12H,3,8-11H2,1-2H3,(H,19,21,22)
• InChIKey: UQTPVWPYXAJGAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.641876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2033346
• LogD (pH = 7.4): 3.2075698
• Log P: 3.2076242
• 摩尔折射率: 109.4918 cm^3
• 极化性: 35.988388 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.77
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5