3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methyl-N-(pyridin-3-ylmethyl)aniline

• ChemBase编号: 838508
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-3-21-22-10-6-12-26(22)13-14-27(21)23(28)19-8-4-9-20(17(19)2)25-16-18-7-5-11-24-15-18/h4-12,15,21,25H,3,13-14,16H2,1-2H3
• InChIKey: BGDUTFBMPVZYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methyl-N-(pyridin-3-ylmethyl)aniline
• IUPAC传统名: 3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methyl-N-(pyridin-3-ylmethyl)aniline
• 别名: 3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-2-methyl-N-(pyridin-3-ylmethyl)aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4055862
• LogD (pH = 7.4): 3.4788074
• Log P: 3.4798453
• 摩尔折射率: 113.7399 cm^3
• 极化性: 42.380493 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5