1-ethyl-4-{[({2-[(quinoxalin-6-yl)amino]-1,3-thiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 618994
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(ncc(s1)CNCC1CN(C(=O)C1)CC)Nc1cc2nccnc2cc1
• Canonical SMILES: CCN1CC(CC1=O)CNCc1cnc(s1)Nc1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H22N6OS/c1-2-25-12-13(7-18(25)26)9-20-10-15-11-23-19(27-15)24-14-3-4-16-17(8-14)22-6-5-21-16/h3-6,8,11,13,20H,2,7,9-10,12H2,1H3,(H,23,24)
• InChIKey: JGHKKNSGRBAJLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[({2-[(quinoxalin-6-yl)amino]-1,3-thiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[({[2-(quinoxalin-6-ylamino)-1,3-thiazol-5-yl]methyl}amino)methyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-[({[2-(quinoxalin-6-ylamino)-1,3-thiazol-5-yl]methyl}amino)methyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.618836
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7675289
• LogD (pH = 7.4): -0.28154114
• Log P: 1.2621379
• 摩尔折射率: 103.5938 cm^3
• 极化性: 41.286747 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.62
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7