(3S,4S)-1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 500846
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H20N4O4/c1-15(23)3-4-18(9-12(15)21)14(22)11-7-17-19-8-10(2-5-20)6-16-13(11)19/h6-8,12,20-21,23H,2-5,9H2,1H3/t12-,15-/m0/s1
• InChIKey: JPWSDJBEHRSEGO-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.463707
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6193852
• LogD (pH = 7.4): -1.6193824
• Log P: -1.6193819
• 摩尔折射率: 93.6759 cm^3
• 极化性: 31.13092 Å^3
• 极化表面积: 111.19 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: 6
• 质子供体: 3
• Log P: -3.71
• LOG S: 0.32
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 3