2-(morpholin-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 510219
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12n(ncc1CNC(=O)C(N1CCOCC1)c1cnccc1)cccn2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H20N6O2/c25-18(21-12-15-13-22-24-6-2-5-20-17(15)24)16(14-3-1-4-19-11-14)23-7-9-26-10-8-23/h1-6,11,13,16H,7-10,12H2,(H,21,25)
• InChIKey: CRMXQJVZFMCFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(pyridin-3-yl)acetamide
• 别名: 2-(4-morpholinyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.616851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.102305725
• LogD (pH = 7.4): -0.011933754
• Log P: -0.010657325
• 摩尔折射率: 106.3953 cm^3
• 极化性: 36.682976 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.12
• LOG S: -0.82
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5