4-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 563804
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(c(ncn1CCc1nc[nH]c1)c1ccccc1)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)c1n(cnc1c1ccccc1)CCc1c[nH]cn1)C
• InChI: InChI=1S/C21H22N6/c1-15(2)21-23-10-8-18(26-21)20-19(16-6-4-3-5-7-16)25-14-27(20)11-9-17-12-22-13-24-17/h3-8,10,12-15H,9,11H2,1-2H3,(H,22,24)
• InChIKey: BKOGJSSXLNINFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{3-[2-(1H-imidazol-4-yl)ethyl]-5-phenylimidazol-4-yl}-2-isopropylpyrimidine
• 别名: 4-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-isopropylpyrimidine

理论计算性质

JChem

• Acid pKa: 14.434118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6292129
• LogD (pH = 7.4): 3.569788
• Log P: 3.6438563
• 摩尔折射率: 105.5501 cm^3
• 极化性: 42.703587 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 3.02
• LOG S: -4.39
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6