3-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-1-(2,3-dimethylquinoxalin-6-yl)urea

• ChemBase编号: 475358
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1c2c(nc(c1C)C)ccc(c2)NC(=O)NCC(c1sccc1)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(c(n2)C)C)NCC(c1cccs1)N(C)C
• InChI: InChI=1S/C19H23N5OS/c1-12-13(2)22-16-10-14(7-8-15(16)21-12)23-19(25)20-11-17(24(3)4)18-6-5-9-26-18/h5-10,17H,11H2,1-4H3,(H2,20,23,25)
• InChIKey: FOJFXAOLZYVMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-1-(2,3-dimethylquinoxalin-6-yl)urea
• IUPAC传统名: 3-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-1-(2,3-dimethylquinoxalin-6-yl)urea
• 别名: N-[2-(dimethylamino)-2-(2-thienyl)ethyl]-N'-(2,3-dimethylquinoxalin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.268422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.059447344
• LogD (pH = 7.4): 1.7046404
• Log P: 2.4054258
• 摩尔折射率: 104.2616 cm^3
• 极化性: 40.88813 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 3.9
• LOG S: -5.22
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5