N-(3-butanamidophenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 328099
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(N2CCN(C(=O)Nc3cc(NC(=O)CCC)ccc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H24N6O3/c1-2-4-16(26)22-14-5-3-6-15(13-14)23-19(28)25-11-9-24(10-12-25)17-18(27)21-8-7-20-17/h3,5-8,13H,2,4,9-12H2,1H3,(H,21,27)(H,22,26)(H,23,28)
• InChIKey: RMPKAOZZBNKAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butanamidophenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-butanamidophenyl)-4-(3-oxo-4H-pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-[3-(butyrylamino)phenyl]-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.461334
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7301556
• LogD (pH = 7.4): 0.7300597
• Log P: 0.7303966
• 摩尔折射率: 107.0775 cm^3
• 极化性: 39.221397 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: -0.27
• LOG S: -3.08
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 5