2,3-dimethyl-6-[1-(pyridin-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl]quinoxaline

• ChemBase编号: 502731
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: N1(C(c2n(ccc2)CC1)c1ncccc1)C(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(N1CCn2c(C1c1ccccn1)ccc2)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C23H21N5O/c1-15-16(2)26-20-14-17(8-9-18(20)25-15)23(29)28-13-12-27-11-5-7-21(27)22(28)19-6-3-4-10-24-19/h3-11,14,22H,12-13H2,1-2H3
• InChIKey: GTDJOOYKGCRHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[1-(pyridin-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[1-(pyridin-2-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl]quinoxaline
• 别名: 2,3-dimethyl-6-{[1-(2-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4309962
• LogD (pH = 7.4): 2.436479
• Log P: 2.4365494
• 摩尔折射率: 109.3606 cm^3
• 极化性: 43.2107 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.44
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2