2-ethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 747519
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c12n(ncc1CNC(=O)c1cnc(nc1)CC)cccn2
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C14H14N6O/c1-2-12-16-7-11(8-17-12)14(21)18-6-10-9-19-20-5-3-4-15-13(10)20/h3-5,7-9H,2,6H2,1H3,(H,18,21)
• InChIKey: WPLGIJOKFKGEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.98231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7142987
• LogD (pH = 7.4): 0.7143285
• Log P: 0.71432996
• 摩尔折射率: 88.2769 cm^3
• 极化性: 28.5071 Å^3
• 极化表面积: 85.07 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: -0.16
• LOG S: -2.43
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4