N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 591884
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(N2CCN(C(=O)Nc3c(CCC(=O)NC)cccc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H24N6O3/c1-20-16(26)7-6-14-4-2-3-5-15(14)23-19(28)25-12-10-24(11-13-25)17-18(27)22-9-8-21-17/h2-5,8-9H,6-7,10-13H2,1H3,(H,20,26)(H,22,27)(H,23,28)
• InChIKey: XAETXNNICPMUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(3-oxo-4H-pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-{2-[3-(methylamino)-3-oxopropyl]phenyl}-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.46148
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.1536089
• LogD (pH = 7.4): -0.1537047
• Log P: -0.15336783
• 摩尔折射率: 105.6141 cm^3
• 极化性: 39.231728 Å^3
• 极化表面积: 106.14 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: 3
• Log P: -1.89
• LOG S: -1.7
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 5