5-(morpholin-4-ylmethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}furan-3-carboxamide

• ChemBase编号: 822599
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12n(ncc1CNC(=O)c1cc(oc1)CN1CCOCC1)cccn2
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H19N5O3/c23-17(19-9-14-10-20-22-3-1-2-18-16(14)22)13-8-15(25-12-13)11-21-4-6-24-7-5-21/h1-3,8,10,12H,4-7,9,11H2,(H,19,23)
• InChIKey: YSMBKKLPHLLSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.710972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.096084625
• LogD (pH = 7.4): 0.22869904
• Log P: 0.23490506
• 摩尔折射率: 102.3694 cm^3
• 极化性: 34.272377 Å^3
• 极化表面积: 84.9 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: -0.64
• LOG S: -2.45
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 5