2-methyl-8-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase编号: 657367
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c12c(cnn1cccn2)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1cnn2c1nccc2
• InChI: InChI=1S/C15H22N6/c1-18-5-7-20-8-6-19(12-14(20)11-18)10-13-9-17-21-4-2-3-16-15(13)21/h2-4,9,14H,5-8,10-12H2,1H3
• InChIKey: UOHWVBUPILUIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC传统名: 2-methyl-8-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-hexahydro-1H-pyrazino[1,2-a]piperazine
• 别名: 2-methyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4667885
• LogD (pH = 7.4): -1.2410837
• Log P: 0.34837562
• 摩尔折射率: 94.0867 cm^3
• 极化性: 32.078922 Å^3
• 极化表面积: 39.91 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: 1.47
• LOG S: -1.53
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 2