6-(2-aminoethyl)-N-[2-(dimethylamino)-1-phenylethyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 372314
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(nc(nc(c1)CCN)C)NC(CN(C)C)c1ccccc1
• Canonical SMILES: NCCc1cc(nc(n1)C)NC(c1ccccc1)CN(C)C
• InChI: InChI=1S/C17H25N5/c1-13-19-15(9-10-18)11-17(20-13)21-16(12-22(2)3)14-7-5-4-6-8-14/h4-8,11,16H,9-10,12,18H2,1-3H3,(H,19,20,21)
• InChIKey: QPZUDFQBXHKRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-[2-(dimethylamino)-1-phenylethyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-[2-(dimethylamino)-1-phenylethyl]-2-methylpyrimidin-4-amine
• 别名: N~1~-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-N~2~,N~2~-dimethyl-1-phenylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 17.622854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3073535
• LogD (pH = 7.4): -1.3572484
• Log P: 2.0071445
• 摩尔折射率: 92.8065 cm^3
• 极化性: 35.071136 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.58
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7