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

• ChemBase编号: 742049
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(nc(c1)CCN)C)C
• Canonical SMILES: NCCc1cc(NC(Cn2nc(cc2C)C)C)nc(n1)C
• InChI: InChI=1S/C15H24N6/c1-10-7-12(3)21(20-10)9-11(2)17-15-8-14(5-6-16)18-13(4)19-15/h7-8,11H,5-6,9,16H2,1-4H3,(H,17,18,19)
• InChIKey: VSOBMHYCNHMNTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.265888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2620137
• LogD (pH = 7.4): -1.0163977
• Log P: 1.1249273
• 摩尔折射率: 97.657 cm^3
• 极化性: 31.939938 Å^3
• 极化表面积: 81.65 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.39
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6