2,4,5-trimethyl-6-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidine

• ChemBase编号: 595596
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: c1(N2CC3N(CC2)CCN(C3)C)c(c(nc(n1)C)C)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C15H25N5/c1-11-12(2)16-13(3)17-15(11)20-8-7-19-6-5-18(4)9-14(19)10-20/h14H,5-10H2,1-4H3
• InChIKey: PDAGTAXHIKHDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-6-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidine
• IUPAC传统名: 2,4,5-trimethyl-6-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidine
• 别名: 2-methyl-8-(2,5,6-trimethylpyrimidin-4-yl)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): -1.7917517
• LogD (pH = 7.4): 1.0705
• Log P: 1.7994308
• 摩尔折射率: 83.4919 cm^3
• 极化性: 31.294918 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -0.93
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 1