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

• ChemBase编号: 613997
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c12nc(nc(c1cnn2C)NCCCN1c2c(CC1)cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCN1CCc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C22H23N7/c1-28-22-18(15-25-28)21(26-20(27-22)17-7-11-23-12-8-17)24-10-4-13-29-14-9-16-5-2-3-6-19(16)29/h2-3,5-8,11-12,15H,4,9-10,13-14H2,1H3,(H,24,26,27)
• InChIKey: REKCPZVAOHSPKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.233746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1814365
• LogD (pH = 7.4): 3.2404788
• Log P: 3.2412822
• 摩尔折射率: 138.3601 cm^3
• 极化性: 43.61577 Å^3
• 极化表面积: 71.76 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: 2.09
• LOG S: -5.17
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6