2-methyl-8-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 786087
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1cnc(nc1)c1ncccc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H20N6O2/c1-22-6-7-23-8-9-24(12-15(23)18(22)26)17(25)13-10-20-16(21-11-13)14-4-2-3-5-19-14/h2-5,10-11,15H,6-9,12H2,1H3
• InChIKey: KKMZTWDRNJZJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-[(2-pyridin-2-ylpyrimidin-5-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.712767
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.22280592
• LogD (pH = 7.4): -0.16851492
• Log P: -0.167777
• 摩尔折射率: 106.0029 cm^3
• 极化性: 36.79213 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.32
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2