5-ethyl-N4-{3-[ethyl(methyl)amino]butyl}pyrimidine-2,4-diamine

• ChemBase编号: 373110
• 分子式: C13H25N5
• 平均质量: 251.3711
• 单一同位素质量: 251.21099583
• SMILES: n1c(c(cnc1N)CC)NCCC(N(CC)C)C
• Canonical SMILES: CCN(C(CCNc1nc(N)ncc1CC)C)C
• InChI: InChI=1S/C13H25N5/c1-5-11-9-16-13(14)17-12(11)15-8-7-10(3)18(4)6-2/h9-10H,5-8H2,1-4H3,(H3,14,15,16,17)
• InChIKey: JFDWDDSUVPEWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-{3-[ethyl(methyl)amino]butyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-{3-[ethyl(methyl)amino]butyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-{3-[ethyl(methyl)amino]butyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.586086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9451237
• LogD (pH = 7.4): -0.9168892
• Log P: 1.7768085
• 摩尔折射率: 79.5701 cm^3
• 极化性: 28.836166 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -1.43
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7