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

• ChemBase编号: 473635
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C20H30N6O/c1-24-19-15(11-21-24)20(23-18(22-19)14-7-3-4-8-14)26-12-16(17(27)13-26)25-9-5-2-6-10-25/h11,14,16-17,27H,2-10,12-13H2,1H3/t16-,17-/m0/s1
• InChIKey: PHHPLHWCAPOEPX-IRXDYDNUSA-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-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(1-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.168169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23865537
• LogD (pH = 7.4): 1.5199822
• Log P: 2.7832325
• 摩尔折射率: 117.6985 cm^3
• 极化性: 40.75428 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.51
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3