3-{4-[(6-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 558194
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(N2CCN(Cc3nc4c(c(c3)O)cc(cc4)Cl)CC2)c(=O)[nH]ccn1
• Canonical SMILES: Clc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C18H18ClN5O2/c19-12-1-2-15-14(9-12)16(25)10-13(22-15)11-23-5-7-24(8-6-23)17-18(26)21-4-3-20-17/h1-4,9-10H,5-8,11H2,(H,21,26)(H,22,25)
• InChIKey: FPGHJBCIQXBVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(6-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(6-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[(6-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• 摩尔折射率: 98.381 cm^3
• 极化性: 38.885162 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.742537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.75927824
• LogD (pH = 7.4): 1.4509692
• Log P: 1.4770675

Provided by Chembridge

• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.83