4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,6-dimethoxypyrimidine

• ChemBase编号: 533155
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1(C(=O)c2nc(nc(c2)OC)OC)C(c2n(ccc2)CC1)CC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCn2c(C1CC)ccc2
• InChI: InChI=1S/C16H20N4O3/c1-4-12-13-6-5-7-19(13)8-9-20(12)15(21)11-10-14(22-2)18-16(17-11)23-3/h5-7,10,12H,4,8-9H2,1-3H3
• InChIKey: PVGKEXJEZFDNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,6-dimethoxypyrimidine
• IUPAC传统名: 4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,6-dimethoxypyrimidine
• 别名: 2-[(2,6-dimethoxypyrimidin-4-yl)carbonyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4070861
• LogD (pH = 7.4): 2.4070861
• Log P: 2.4070861
• 摩尔折射率: 85.5274 cm^3
• 极化性: 32.246693 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.63
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4