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

• ChemBase编号: 507097
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1cnc(nc1)NC)C2)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C14H20N6O2/c1-15-14-16-7-10(8-17-14)12(21)20-6-5-19-4-3-18(2)13(22)11(19)9-20/h7-8,11H,3-6,9H2,1-2H3,(H,15,16,17)
• InChIKey: VXKUOBGNYVMWPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.816219
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.557706
• LogD (pH = 7.4): -1.495616
• Log P: -1.4947642
• 摩尔折射率: 83.2605 cm^3
• 极化性: 30.437283 Å^3
• 极化表面积: 81.67 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.77
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2