2-methyl-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5-propylpyrimidine

• ChemBase编号: 575778
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c12n(nc(c1)C)CCN(c1nc(ncc1CCC)C)C2
• Canonical SMILES: CCCc1cnc(nc1N1CCn2c(C1)cc(n2)C)C
• InChI: InChI=1S/C15H21N5/c1-4-5-13-9-16-12(3)17-15(13)19-6-7-20-14(10-19)8-11(2)18-20/h8-9H,4-7,10H2,1-3H3
• InChIKey: MWTHXHMODDBUOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0895257
• LogD (pH = 7.4): 2.6782477
• Log P: 2.6951847
• 摩尔折射率: 92.348 cm^3
• 极化性: 29.76162 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.6
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3