N-{[5-(2-amino-6-methoxypyrimidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase编号: 816819
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: c12n(nc(c1)CNC(=O)C)CCN(c1nc(nc(c1)OC)N)C2
• Canonical SMILES: COc1cc(nc(n1)N)N1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C14H19N7O2/c1-9(22)16-7-10-5-11-8-20(3-4-21(11)19-10)12-6-13(23-2)18-14(15)17-12/h5-6H,3-4,7-8H2,1-2H3,(H,16,22)(H2,15,17,18)
• InChIKey: BTPUCIMNSYHGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-amino-6-methoxypyrimidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: N-{[5-(2-amino-6-methoxypyrimidin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: N-{[5-(2-amino-6-methoxypyrimidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.498955
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3059781
• LogD (pH = 7.4): -0.13927405
• Log P: -0.03422054
• 摩尔折射率: 97.707 cm^3
• 极化性: 31.267813 Å^3
• 极化表面积: 111.19 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: 2
• Log P: -1.04
• LOG S: -1.94
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 4