5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 856391
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: N1(C(=O)c2cnc(nc2)c2sccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H18N4OS/c1-2-14-15-5-3-7-21(15)8-9-22(14)18(23)13-11-19-17(20-12-13)16-6-4-10-24-16/h3-7,10-12,14H,2,8-9H2,1H3
• InChIKey: PYVLGQITLIFMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 1-ethyl-2-{[2-(2-thienyl)-5-pyrimidinyl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8776739
• LogD (pH = 7.4): 2.877674
• Log P: 2.877674
• 摩尔折射率: 105.0145 cm^3
• 极化性: 36.10253 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3