1-{2-methyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 847081
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCN(c3nccnc3)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H22N6O2/c1-14-2-3-15(12-16(14)25-7-6-22-19(25)27)18(26)24-10-8-23(9-11-24)17-13-20-4-5-21-17/h2-5,12-13H,6-11H2,1H3,(H,22,27)
• InChIKey: HDVORVZFVMXWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5022863
• LogD (pH = 7.4): 0.50239277
• Log P: 0.50239414
• 摩尔折射率: 102.1026 cm^3
• 极化性: 37.666073 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: -1.03
• LOG S: -2.3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3