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

• ChemBase编号: 856195
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1cnc(nc1)Nc1ccccc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-23-7-8-24-9-10-25(13-16(24)18(23)27)17(26)14-11-20-19(21-12-14)22-15-5-3-2-4-6-15/h2-6,11-12,16H,7-10,13H2,1H3,(H,20,21,22)
• InChIKey: TTZSYSKEVKVKML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.810219
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41132814
• LogD (pH = 7.4): 0.47155723
• Log P: 0.47238344
• 摩尔折射率: 101.5529 cm^3
• 极化性: 38.13976 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.73
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3