6-(2-aminoethyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 645018
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(cc(nc1C)CCN)NCc1nc(cc(n1)C)C
• Canonical SMILES: NCCc1cc(NCc2nc(C)cc(n2)C)nc(n1)C
• InChI: InChI=1S/C14H20N6/c1-9-6-10(2)18-14(17-9)8-16-13-7-12(4-5-15)19-11(3)20-13/h6-7H,4-5,8,15H2,1-3H3,(H,16,19,20)
• InChIKey: RFCUSMOFIKQZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-methylpyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.036638
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4809995
• LogD (pH = 7.4): -1.2489761
• Log P: 0.89187443
• 摩尔折射率: 80.4752 cm^3
• 极化性: 29.741827 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.54
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5