(3S,4S)-1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 463452
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C18H30N6O/c1-18(2,3)17-20-15-13(9-19-23(15)6)16(21-17)24-8-7-12(10-22(4)5)14(25)11-24/h9,12,14,25H,7-8,10-11H2,1-6H3/t12-,14+/m0/s1
• InChIKey: BPXBJEVOVWJPIR-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[(dimethylamino)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-1-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.520978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0469122
• LogD (pH = 7.4): 0.40365955
• Log P: 2.4072638
• 摩尔折射率: 112.5067 cm^3
• 极化性: 38.526688 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -1.82
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4