8-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 336956
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C18H20N6O2/c1-12-14(10-21-16(22-12)13-3-2-4-19-9-13)18(26)24-8-7-23-6-5-20-17(25)15(23)11-24/h2-4,9-10,15H,5-8,11H2,1H3,(H,20,25)
• InChIKey: QEVYOZIHPZCVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.73778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63869864
• LogD (pH = 7.4): -0.5903916
• Log P: -0.58974916
• 摩尔折射率: 106.0697 cm^3
• 极化性: 36.709267 Å^3
• 极化表面积: 91.32 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: 1
• Log P: -0.17
• LOG S: -2.93
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 2