N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(pyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 456918
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: N1(c2c(cc(NC(=O)N3CCN(c4nccnc4)CC3)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C20H24N6O2/c1-15-13-16(4-5-17(15)26-8-2-3-19(26)27)23-20(28)25-11-9-24(10-12-25)18-14-21-6-7-22-18/h4-7,13-14H,2-3,8-12H2,1H3,(H,23,28)
• InChIKey: QDONUYXZWDTXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(pyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-pyrazin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.545457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0642084
• LogD (pH = 7.4): 1.0643144
• Log P: 1.064316
• 摩尔折射率: 107.8548 cm^3
• 极化性: 39.702156 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.52
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3