8-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 544832
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12n(ncc1CN1CC3C(=O)N(CCN3CC1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C17H24N6O/c1-12-8-13(2)23-16(19-12)14(9-18-23)10-21-5-7-22-6-4-20(3)17(24)15(22)11-21/h8-9,15H,4-7,10-11H2,1-3H3
• InChIKey: IHFBKYTWTLFVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.989563
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9526315
• LogD (pH = 7.4): -0.3635483
• Log P: -0.06875537
• 摩尔折射率: 103.5841 cm^3
• 极化性: 35.29542 Å^3
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.62
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 2