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

• ChemBase编号: 417314
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)N)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1cnc(nc1)N
• InChI: InChI=1S/C13H16N6O2/c1-21-12(20)11-4-10-8-18(2-3-19(10)17-11)7-9-5-15-13(14)16-6-9/h4-6H,2-3,7-8H2,1H3,(H2,14,15,16)
• InChIKey: TUHKQAFVHXSNMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.5805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3969052
• LogD (pH = 7.4): -0.16816448
• Log P: -0.068871066
• 摩尔折射率: 88.9892 cm^3
• 极化性: 28.654736 Å^3
• 极化表面积: 99.16 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: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.53
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 4