6-(2-aminoethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 710624
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(c([nH]nc1C)C)CNc1nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(NCc2c(C)n[nH]c2C)nc(n1)C
• InChI: InChI=1S/C13H20N6/c1-8-12(9(2)19-18-8)7-15-13-6-11(4-5-14)16-10(3)17-13/h6H,4-5,7,14H2,1-3H3,(H,18,19)(H,15,16,17)
• InChIKey: FYTOCWCQVCKMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methylpyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -2.7769449
• LogD (pH = 7.4): -1.5313596
• Log P: 0.6099593
• 摩尔折射率: 78.5458 cm^3
• 极化性: 28.336039 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.045627
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: 0.62
• LOG S: -0.62
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4