5-methoxy-1-methyl-2-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 648483
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H21N5O2/c1-22-16-4-3-15(26-2)11-14(16)12-17(22)19(25)24-9-7-23(8-10-24)18-13-20-5-6-21-18/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: YDWROQJZLQGFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-2-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-1-methyl-2-[4-(pyrazin-2-yl)piperazine-1-carbonyl]indole
• 别名: 5-methoxy-1-methyl-2-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2532508
• LogD (pH = 7.4): 1.2533573
• Log P: 1.2533586
• 摩尔折射率: 99.802 cm^3
• 极化性: 38.224438 Å^3
• 极化表面积: 63.49 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: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.08
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3