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

• ChemBase编号: 511281
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(nc(nc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C15H17N5O3/c1-9-12(7-16-10(2)17-9)14(21)19-4-5-20-11(8-19)6-13(18-20)15(22)23-3/h6-7H,4-5,8H2,1-3H3
• InChIKey: OSRFRPKLSYWUPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18270116
• LogD (pH = 7.4): -0.18245418
• Log P: -0.18245102
• 摩尔折射率: 93.8878 cm^3
• 极化性: 30.635622 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.87
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 3