N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 835059
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H22N6O2/c24-17(14-11-21-23-4-2-1-3-15(14)23)18-10-13-9-16(20-12-19-13)22-5-7-25-8-6-22/h9,11-12H,1-8,10H2,(H,18,24)
• InChIKey: BUURYBBRRTXRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.530073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.50997406
• LogD (pH = 7.4): 0.53465295
• Log P: 0.5349773
• 摩尔折射率: 106.0509 cm^3
• 极化性: 34.62154 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.81
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4