2-(2,5-dimethylphenyl)-1-(2-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethan-1-one

• ChemBase编号: 370497
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c12n(nc(c1)CN(Cc1nccnc1)C)CCN(C(=O)Cc1c(ccc(c1)C)C)C2
• Canonical SMILES: CN(Cc1cnccn1)Cc1nn2c(c1)CN(CC2)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C23H28N6O/c1-17-4-5-18(2)19(10-17)11-23(30)28-8-9-29-22(16-28)12-20(26-29)14-27(3)15-21-13-24-6-7-25-21/h4-7,10,12-13H,8-9,11,14-16H2,1-3H3
• InChIKey: OFXCSPUGEODESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-(2-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-(2-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
• 别名: ({5-[(2,5-dimethylphenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)methyl(2-pyrazinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4211457
• LogD (pH = 7.4): 1.5702502
• Log P: 1.5725245
• 摩尔折射率: 128.2852 cm^3
• 极化性: 44.7876 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -3.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6