1-methyl-4-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 830821
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c12c(N3CC4N(CC3)CCN(C4)C)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCN3C(C2)CN(CC3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H27N7/c1-4-5-15-19-16-14(10-18-22(16)3)17(20-15)24-9-8-23-7-6-21(2)11-13(23)12-24/h10,13H,4-9,11-12H2,1-3H3
• InChIKey: JEICPOVHGNEQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 1-methyl-4-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-6-propylpyrazolo[3,4-d]pyrimidine
• 别名: 2-methyl-8-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5616963
• LogD (pH = 7.4): 1.2293012
• Log P: 1.9600298
• 摩尔折射率: 108.2708 cm^3
• 极化性: 36.863594 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -1.75
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3