2-{4-[(ethylcarbamoyl)amino]phenyl}-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 793557
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: N1(c2nccnc2)CCN(C(C(=O)O)c2ccc(NC(=O)NCC)cc2)CC1
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1)C(C(=O)O)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C19H24N6O3/c1-2-21-19(28)23-15-5-3-14(4-6-15)17(18(26)27)25-11-9-24(10-12-25)16-13-20-7-8-22-16/h3-8,13,17H,2,9-12H2,1H3,(H,26,27)(H2,21,23,28)
• InChIKey: MADZYONLOANJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(ethylcarbamoyl)amino]phenyl}-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: {4-[(ethylcarbamoyl)amino]phenyl}[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• 别名: (4-{[(ethylamino)carbonyl]amino}phenyl)(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.6881202
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.737147
• LogD (pH = 7.4): -1.8352792
• Log P: -1.7362
• 摩尔折射率: 106.1639 cm^3
• 极化性: 39.519493 Å^3
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.3
• LOG S: -5.18
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 6