ethyl 2-{1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-2-yl}acetate

• ChemBase编号: 824256
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCCCC1CC(=O)OCC
• InChI: InChI=1S/C18H24N4O4/c1-2-26-16(24)9-14-5-3-4-7-21(14)18(25)15-11-20-22-12-13(6-8-23)10-19-17(15)22/h10-12,14,23H,2-9H2,1H3
• InChIKey: YQYBPBSANPDFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-2-yl}acetate
• 别名: ethyl (1-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-2-piperidinyl)acetate

理论计算性质

JChem

• Acid pKa: 15.726035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60010445
• LogD (pH = 7.4): 0.60010767
• Log P: 0.6001077
• 摩尔折射率: 106.3302 cm^3
• 极化性: 36.143433 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.69
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7