N4-{3-[ethyl(methyl)amino]-2-methylpropyl}-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 480543
• 分子式: C13H25N5
• 平均质量: 251.3711
• 单一同位素质量: 251.21099583
• SMILES: n1c(c(c(nc1N)C)C)NCC(CN(CC)C)C
• Canonical SMILES: CCN(CC(CNc1nc(N)nc(c1C)C)C)C
• InChI: InChI=1S/C13H25N5/c1-6-18(5)8-9(2)7-15-12-10(3)11(4)16-13(14)17-12/h9H,6-8H2,1-5H3,(H3,14,15,16,17)
• InChIKey: NNPXTWJQIUJPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{3-[ethyl(methyl)amino]-2-methylpropyl}-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{3-[ethyl(methyl)amino]-2-methylpropyl}-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-{3-[ethyl(methyl)amino]-2-methylpropyl}-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.829378
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7357724
• LogD (pH = 7.4): -1.5393074
• Log P: 1.5263585
• 摩尔折射率: 79.5582 cm^3
• 极化性: 28.758266 Å^3
• 极化表面积: 67.07 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: 2.63
• LOG S: -1.48
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6