(4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 651955
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c12n(ncc1CN1CC([C@](CC1)(O)COC)(C)C)c(cc(n2)C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H28N4O2/c1-13-8-14(2)22-16(20-13)15(9-19-22)10-21-7-6-18(23,12-24-5)17(3,4)11-21/h8-9,23H,6-7,10-12H2,1-5H3/t18-/m1/s1
• InChIKey: MSDLMQGSGMNEGQ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2318449
• LogD (pH = 7.4): 0.50926495
• Log P: 1.0918288
• 摩尔折射率: 105.4742 cm^3
• 极化性: 36.437584 Å^3
• 极化表面积: 62.89 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: 0.94
• LOG S: -1.42
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 4