N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 532702
• 分子式: C12H17N5
• 平均质量: 231.29688
• 单一同位素质量: 231.14839557
• SMILES: c1(nc(cc(n1)C)C)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H17N5/c1-4-17-6-5-13-11(17)8-14-12-15-9(2)7-10(3)16-12/h5-7H,4,8H2,1-3H3,(H,14,15,16)
• InChIKey: UVIICMWOMQIUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.74243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.038683508
• LogD (pH = 7.4): 0.7045879
• Log P: 0.7236935
• 摩尔折射率: 68.5848 cm^3
• 极化性: 25.05692 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.01
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4