2-methyl-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 760259
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12c(N3CC4C(=O)N(CCN4CC3)C)ncnc2c(cs1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)c1ncnc2c1scc2C
• InChI: InChI=1S/C15H19N5OS/c1-10-8-22-13-12(10)16-9-17-14(13)20-6-5-19-4-3-18(2)15(21)11(19)7-20/h8-9,11H,3-7H2,1-2H3
• InChIKey: NIMVYARNODVFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-(7-methylthieno[3,2-d]pyrimidin-4-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.768053
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2987025
• LogD (pH = 7.4): 1.5295867
• Log P: 1.5334771
• 摩尔折射率: 87.0003 cm^3
• 极化性: 33.62569 Å^3
• 极化表面积: 52.57 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: 2.83
• LOG S: -3.93
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1