(3R,4R)-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 341852
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C[C@@H]([C@H](CC1)CO)O)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C15H20N4O3/c1-9-5-14-16-12(6-10(2)19(14)17-9)15(22)18-4-3-11(8-20)13(21)7-18/h5-6,11,13,20-21H,3-4,7-8H2,1-2H3/t11-,13+/m1/s1
• InChIKey: LISIZQZYDNJGJM-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5871284
• LogD (pH = 7.4): -0.5869421
• Log P: -0.5869397
• 摩尔折射率: 91.8196 cm^3
• 极化性: 30.385113 Å^3
• 极化表面积: 90.96 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: 5
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.43
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 2