1-(1-methyl-1H-pyrrol-2-yl)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethane-1,2-dione

• ChemBase编号: 739303
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(C(=O)N1CCN(Cc2ncccc2C)CC1)c1n(ccc1)C
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C18H22N4O2/c1-14-5-3-7-19-15(14)13-21-9-11-22(12-10-21)18(24)17(23)16-6-4-8-20(16)2/h3-8H,9-13H2,1-2H3
• InChIKey: MEHYRVIXSVZGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethane-1,2-dione
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1237648
• LogD (pH = 7.4): 1.3004693
• Log P: 1.3032719
• 摩尔折射率: 92.4291 cm^3
• 极化性: 35.208363 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: -0.61
• LOG S: -1.07
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4