2-methyl-8-(5-propylpyrimidin-4-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 781730
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: C12C(=O)N(CCN1CCN(c1ncncc1CCC)C2)C
• Canonical SMILES: CCCc1cncnc1N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C15H23N5O/c1-3-4-12-9-16-11-17-14(12)20-8-7-19-6-5-18(2)15(21)13(19)10-20/h9,11,13H,3-8,10H2,1-2H3
• InChIKey: DVWQEZGZVPLPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(5-propylpyrimidin-4-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-(5-propylpyrimidin-4-yl)-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-(5-propylpyrimidin-4-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.769411
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84550905
• LogD (pH = 7.4): 1.1553907
• Log P: 1.1607393
• 摩尔折射率: 83.2342 cm^3
• 极化性: 31.14009 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.29
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3