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

• ChemBase编号: 780109
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(=O)N2CCN(CC2)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C15H24N4O/c1-3-13-14-5-4-6-17(14)11-12-19(13)15(20)18-9-7-16(2)8-10-18/h4-6,13H,3,7-12H2,1-2H3
• InChIKey: ITTBOCLEDRLXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-methylpiperazine
• IUPAC传统名: 1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-methylpiperazine
• 别名: 1-ethyl-2-[(4-methyl-1-piperazinyl)carbonyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.31790936
• LogD (pH = 7.4): 0.9748175
• Log P: 1.0935968
• 摩尔折射率: 79.8989 cm^3
• 极化性: 30.7011 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.5
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 1