2-methyl-8-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 570725
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: C12C(=O)N(CCN1CCN(c1nc(nc(c1)C)SC)C2)C
• Canonical SMILES: CSc1nc(cc(n1)C)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C14H21N5OS/c1-10-8-12(16-14(15-10)21-3)19-7-6-18-5-4-17(2)13(20)11(18)9-19/h8,11H,4-7,9H2,1-3H3
• InChIKey: VWTSRKMKWTUFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-[6-methyl-2-(methylthio)pyrimidin-4-yl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.769716
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32052028
• LogD (pH = 7.4): 1.1653264
• Log P: 1.196554
• 摩尔折射率: 86.2874 cm^3
• 极化性: 32.38153 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2