6-(aminomethyl)-N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 756302
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(c(nn(c1)C)C)C(Nc1ncnc(c1)CN)C
• Canonical SMILES: NCc1ncnc(c1)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C12H18N6/c1-8(11-6-18(3)17-9(11)2)16-12-4-10(5-13)14-7-15-12/h4,6-8H,5,13H2,1-3H3,(H,14,15,16)
• InChIKey: UWLWGTNPWUABCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]pyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.766537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6476407
• LogD (pH = 7.4): -1.0282191
• Log P: 0.024489809
• 摩尔折射率: 83.7071 cm^3
• 极化性: 26.644793 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -1.04
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4