N-ethyl-N-methyl-6-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-4-amine

• ChemBase编号: 863383
• 分子式: C15H26N6
• 平均质量: 290.40714
• 单一同位素质量: 290.22189486
• SMILES: N1(c2cc(ncn2)N(CC)C)CC2N(CC1)CCN(C2)C
• Canonical SMILES: CCN(c1ncnc(c1)N1CCN2C(C1)CN(CC2)C)C
• InChI: InChI=1S/C15H26N6/c1-4-19(3)14-9-15(17-12-16-14)21-8-7-20-6-5-18(2)10-13(20)11-21/h9,12-13H,4-8,10-11H2,1-3H3
• InChIKey: IBYHALWLYAZVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-6-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-6-(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8455108
• LogD (pH = 7.4): 0.8738793
• Log P: 1.5655525
• 摩尔折射率: 88.7255 cm^3
• 极化性: 32.660465 Å^3
• 极化表面积: 38.74 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: 2.32
• LOG S: -2.29
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 3