2-[(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)sulfanyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 734321
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CSc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H20N4O2S/c1-3-12-13-5-4-6-19(13)7-8-20(12)15(22)10-23-16-17-11(2)9-14(21)18-16/h4-6,9,12H,3,7-8,10H2,1-2H3,(H,17,18,21)
• InChIKey: BLCCPUAFRGGPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)sulfanyl]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)sulfanyl]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]thio}-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5893328
• LogD (pH = 7.4): 1.5709425
• Log P: 1.5895752
• 摩尔折射率: 92.0553 cm^3
• 极化性: 34.685932 Å^3
• 极化表面积: 66.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.31
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4