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

• ChemBase编号: 681101
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: C12C(=O)N(CCN1CCN(c1nc(ccn1)C)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)c1nccc(n1)C
• InChI: InChI=1S/C13H19N5O/c1-10-3-4-14-13(15-10)18-8-7-17-6-5-16(2)12(19)11(17)9-18/h3-4,11H,5-9H2,1-2H3
• InChIKey: QKJDNMBETVLCJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.717072
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23554176
• LogD (pH = 7.4): -0.029487785
• Log P: -0.026120745
• 摩尔折射率: 73.215 cm^3
• 极化性: 27.469452 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: 1.18
• LOG S: -2.11
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1