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

• ChemBase编号: 685621
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2c(nc(n1)C1CCCC1)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)C1CCCC1)C
• InChI: InChI=1S/C19H30N6O/c1-23(2)11-14-8-9-25(12-16(14)26)19-15-10-20-24(3)18(15)21-17(22-19)13-6-4-5-7-13/h10,13-14,16,26H,4-9,11-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: ISFLMFXQQOHQHO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[(dimethylamino)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-1-(6-cyclopentyl-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): -1.2667949
• LogD (pH = 7.4): 0.18378928
• Log P: 2.1873937
• 摩尔折射率: 115.4055 cm^3
• 极化性: 39.640495 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: 0.03
• LOG S: -2.14
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4