2-(ethylamino)-N-[2-(thiophen-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 789563
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(C(=O)NCCc2sccc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1cccs1
• InChI: InChI=1S/C13H16N4OS/c1-2-14-13-16-8-10(9-17-13)12(18)15-6-5-11-4-3-7-19-11/h3-4,7-9H,2,5-6H2,1H3,(H,15,18)(H,14,16,17)
• InChIKey: JEJJEKNKDWBYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(thiophen-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(thiophen-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(2-thienyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.714997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5583496
• LogD (pH = 7.4): 1.5584383
• Log P: 1.5584396
• 摩尔折射率: 77.9537 cm^3
• 极化性: 28.156675 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.28
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6