4-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 343002
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)c1nccn1CCc1c[nH]cn1)C
• InChI: InChI=1S/C15H18N6/c1-11(2)14-17-5-3-13(20-14)15-18-6-8-21(15)7-4-12-9-16-10-19-12/h3,5-6,8-11H,4,7H2,1-2H3,(H,16,19)
• InChIKey: ZCAXGVGKORQVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{1-[2-(1H-imidazol-4-yl)ethyl]imidazol-2-yl}-2-isopropylpyrimidine
• 别名: 4-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-isopropylpyrimidine

理论计算性质

JChem

• Acid pKa: 14.43422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2010177
• LogD (pH = 7.4): 2.0752726
• Log P: 2.148413
• 摩尔折射率: 90.8738 cm^3
• 极化性: 31.009771 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.16
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5