5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 474254
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)c1nccn1CCc1c[nH]cn1)C
• InChI: InChI=1S/C15H19N7/c1-11(2)21-15-18-7-12(8-19-15)14-17-4-6-22(14)5-3-13-9-16-10-20-13/h4,6-11H,3,5H2,1-2H3,(H,16,20)(H,18,19,21)
• InChIKey: UHMNMSPMEWCDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-{1-[2-(1H-imidazol-4-yl)ethyl]imidazol-2-yl}-N-isopropylpyrimidin-2-amine
• 别名: 5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.375161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24176899
• LogD (pH = 7.4): 0.9480613
• Log P: 1.0291466
• 摩尔折射率: 96.7272 cm^3
• 极化性: 32.22118 Å^3
• 极化表面积: 84.31 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: 0.19
• LOG S: -2.84
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6