N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]pyrazin-2-amine

• ChemBase编号: 703651
• 分子式: C12H15N5
• 平均质量: 229.281
• 单一同位素质量: 229.13274551
• SMILES: c1(nc(cc(n1)C)C)CCNc1nccnc1
• Canonical SMILES: Cc1cc(C)nc(n1)CCNc1cnccn1
• InChI: InChI=1S/C12H15N5/c1-9-7-10(2)17-11(16-9)3-4-14-12-8-13-5-6-15-12/h5-8H,3-4H2,1-2H3,(H,14,15)
• InChIKey: GKLLCWWPACEBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]pyrazin-2-amine
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]pyrazin-2-amine
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-pyrazinamine

理论计算性质

JChem

• Acid pKa: 18.753916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5347948
• LogD (pH = 7.4): 0.5464849
• Log P: 0.546636
• 摩尔折射率: 66.9215 cm^3
• 极化性: 24.615376 Å^3
• 极化表面积: 63.59 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: 1
• Log P: 1.14
• LOG S: -1.85
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4