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

• ChemBase编号: 512804
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12c(sc(c1C)C(=O)N1C(c3n(ccc3)CC1)CC)ncn(c2=O)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C18H20N4O2S/c1-4-12-13-6-5-7-21(13)8-9-22(12)18(24)15-11(2)14-16(25-15)19-10-20(3)17(14)23/h5-7,10,12H,4,8-9H2,1-3H3
• InChIKey: QNEJQMYXUWKQCQ-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}-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5542836
• LogD (pH = 7.4): 2.5543156
• Log P: 2.5543158
• 摩尔折射率: 98.8783 cm^3
• 极化性: 35.938046 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: 2.55
• LOG S: -3.98
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 2