6-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 668495
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cnc2n(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C18H20N4O2S/c1-4-14-15-6-5-7-20(15)8-9-21(14)16(23)13-10-19-18-22(17(13)24)11(2)12(3)25-18/h5-7,10,14H,4,8-9H2,1-3H3
• InChIKey: SJOBCUFEJSYJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3113234
• LogD (pH = 7.4): 2.3113236
• Log P: 2.3113236
• 摩尔折射率: 100.1694 cm^3
• 极化性: 37.39464 Å^3
• 极化表面积: 57.91 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: 0
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 2