(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 476936
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(n(nc2C)C)ncnc1N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C19H21N5O3/c1-11-17-18(23(2)22-11)20-9-21-19(17)24-6-5-13(14(25)8-24)12-3-4-15-16(7-12)27-10-26-15/h3-4,7,9,13-14,25H,5-6,8,10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: JURSQBVTPIJCHF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.454645
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.83256704
• LogD (pH = 7.4): 1.5685589
• Log P: 1.5952798
• 摩尔折射率: 111.0766 cm^3
• 极化性: 37.956436 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.88
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 2