methyl 5-(2,6-dimethoxypyrimidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 581526
• 分子式: C14H17N5O4
• 平均质量: 319.31588
• 单一同位素质量: 319.12805405
• SMILES: c1(nn2c(c1)CN(c1nc(nc(c1)OC)OC)CC2)C(=O)OC
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C14H17N5O4/c1-21-12-7-11(15-14(16-12)23-3)18-4-5-19-9(8-18)6-10(17-19)13(20)22-2/h6-7H,4-5,8H2,1-3H3
• InChIKey: PHHMIKJRMCWKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2,6-dimethoxypyrimidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(2,6-dimethoxypyrimidin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(2,6-dimethoxypyrimidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.793503
• LogD (pH = 7.4): 1.8001885
• Log P: 1.8002745
• 摩尔折射率: 93.7281 cm^3
• 极化性: 30.411135 Å^3
• 极化表面积: 91.6 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: 7
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.88
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 5