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

• ChemBase编号: 540759
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c12c(c(nc(n1)CCC)N[C@@H]1c3c(CC1)cccc3)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H]2CCc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H21N5/c1-3-6-16-21-17(14-11-19-23(2)18(14)22-16)20-15-10-9-12-7-4-5-8-13(12)15/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3,(H,20,21,22)/t15-/m0/s1
• InChIKey: XTHXCCJLDWBHFZ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.943443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7109382
• LogD (pH = 7.4): 3.835673
• Log P: 3.8375223
• 摩尔折射率: 104.459 cm^3
• 极化性: 34.850292 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.45
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4