8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 633059
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1cnc(nc1)NCc1ccccc1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H26N6O/c1-24-7-9-26-10-8-25(15-18(26)19(24)27)14-17-12-22-20(23-13-17)21-11-16-5-3-2-4-6-16/h2-6,12-13,18H,7-11,14-15H2,1H3,(H,21,22,23)
• InChIKey: CTMXEOXKTQQDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.624552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1935179
• LogD (pH = 7.4): 0.47414583
• Log P: 0.8731132
• 摩尔折射率: 107.544 cm^3
• 极化性: 40.486183 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.88
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5