4-[4-(2-ethoxyethyl)piperazin-1-yl]-5-ethylpyrimidin-2-amine

• ChemBase编号: 425790
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1c(N2CCN(CC2)CCOCC)c(cnc1N)CC
• Canonical SMILES: CCOCCN1CCN(CC1)c1nc(N)ncc1CC
• InChI: InChI=1S/C14H25N5O/c1-3-12-11-16-14(15)17-13(12)19-7-5-18(6-8-19)9-10-20-4-2/h11H,3-10H2,1-2H3,(H2,15,16,17)
• InChIKey: DBKDMROMBNYNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-ethoxyethyl)piperazin-1-yl]-5-ethylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-ethoxyethyl)piperazin-1-yl]-5-ethylpyrimidin-2-amine
• 别名: 4-[4-(2-ethoxyethyl)piperazin-1-yl]-5-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.559374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1920528
• LogD (pH = 7.4): 1.332497
• Log P: 1.717039
• 摩尔折射率: 83.5952 cm^3
• 极化性: 30.644978 Å^3
• 极化表面积: 67.51 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: 1.43
• LOG S: -1.0
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 6