5-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 777029
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c1(c(=O)[nH]c(nc1)SC)C(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CSc1ncc(c(=O)[nH]1)C(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C14H21N5O2S/c1-17-3-4-18-5-6-19(9-10(18)8-17)13(21)11-7-15-14(22-2)16-12(11)20/h7,10H,3-6,8-9H2,1-2H3,(H,15,16,20)
• InChIKey: VICJYHDGGKBZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-2-(methylsulfanyl)-3H-pyrimidin-4-one
• 别名: 5-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]-2-(methylthio)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.563416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5356867
• LogD (pH = 7.4): -0.8145032
• Log P: -0.5250373
• 摩尔折射率: 86.7293 cm^3
• 极化性: 33.40704 Å^3
• 极化表面积: 68.25 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: -0.51
• LOG S: -2.44
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2