5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 747287
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)C)c(=O)[nH]c(nc1)SC
• Canonical SMILES: CSc1ncc(c(=O)[nH]1)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C14H16N4O2S/c1-9-11-4-3-5-17(11)6-7-18(9)13(20)10-8-15-14(21-2)16-12(10)19/h3-5,8-9H,6-7H2,1-2H3,(H,15,16,19)
• InChIKey: BBUDYVIBQOZNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(methylsulfanyl)-3H-pyrimidin-4-one
• 别名: 5-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-2-(methylthio)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.45128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2851434
• LogD (pH = 7.4): 1.2529795
• Log P: 1.2855738
• 摩尔折射率: 81.5543 cm^3
• 极化性: 31.01284 Å^3
• 极化表面积: 66.7 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.68
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2