3-(4-{2-[(prop-2-en-1-yl)amino]benzoyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 620662
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: C(=O)(c1c(NCC=C)cccc1)N1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C19H20N6O/c1-2-7-21-16-6-4-3-5-15(16)19(26)25-12-10-24(11-13-25)18-17(14-20)22-8-9-23-18/h2-6,8-9,21H,1,7,10-13H2
• InChIKey: UCXINACRYIECLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-[(prop-2-en-1-yl)amino]benzoyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[2-(prop-2-en-1-ylamino)benzoyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[2-(allylamino)benzoyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 17.92932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2640254
• LogD (pH = 7.4): 2.2645583
• Log P: 2.2645652
• 摩尔折射率: 102.1842 cm^3
• 极化性: 37.009327 Å^3
• 极化表面积: 85.15 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.66
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 5