N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-6-ethylpyrimidin-4-amine

• ChemBase编号: 353376
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: C(c1occc1)(CNc1ncnc(c1)CC)N(C)C
• Canonical SMILES: CCc1ncnc(c1)NCC(c1ccco1)N(C)C
• InChI: InChI=1S/C14H20N4O/c1-4-11-8-14(17-10-16-11)15-9-12(18(2)3)13-6-5-7-19-13/h5-8,10,12H,4,9H2,1-3H3,(H,15,16,17)
• InChIKey: YLZQOSFMIHRAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-6-ethylpyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-6-ethylpyrimidin-4-amine
• 别名: N~2~-(6-ethylpyrimidin-4-yl)-1-(2-furyl)-N~1~,N~1~-dimethylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.376194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1307918
• LogD (pH = 7.4): 1.1105859
• Log P: 1.8120085
• 摩尔折射率: 77.1408 cm^3
• 极化性: 28.625877 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.18
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6