N-(2-hydroxyethyl)-5-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 410973
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(nn2c(c1)CN(c1nc(nc(n3nccc3)c1)C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C17H20N8O2/c1-12-20-15(10-16(21-12)25-5-2-3-19-25)23-6-7-24-13(11-23)9-14(22-24)17(27)18-4-8-26/h2-3,5,9-10,26H,4,6-8,11H2,1H3,(H,18,27)
• InChIKey: YRDQSMSKPUPYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.01868
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.63190955
• LogD (pH = 7.4): 0.4177956
• Log P: 0.4832771
• 摩尔折射率: 112.0839 cm^3
• 极化性: 36.20375 Å^3
• 极化表面积: 113.99 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: 2
• Log P: 0.71
• LOG S: -2.49
• 极化表面积: 113.99 Å^2
• 可自由旋转的化学键: 5