N-[(1R,2R)-1-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-yl]acetamide

• ChemBase编号: 422898
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12c(c(nc(n1)C)N[C@H]1[C@H](NC(=O)C)Cc3c1cccc3)cnn2C
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1Nc1nc(C)nc3c1cnn3C)cccc2
• InChI: InChI=1S/C18H20N6O/c1-10-20-17(14-9-19-24(3)18(14)21-10)23-16-13-7-5-4-6-12(13)8-15(16)22-11(2)25/h4-7,9,15-16H,8H2,1-3H3,(H,22,25)(H,20,21,23)/t15-,16-/m1/s1
• InChIKey: GSNNVUUFRWHQOI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-1-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-yl]acetamide
• IUPAC传统名: N-[(1R,2R)-1-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-yl]acetamide
• 别名: N-{(1R,2R)-1-[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.232561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3020915
• LogD (pH = 7.4): 1.4842421
• Log P: 1.4871418
• 摩尔折射率: 107.6939 cm^3
• 极化性: 36.130966 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.0
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3