1-methyl-2-(2-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}ethyl)-1H-1,3-benzodiazole

• ChemBase编号: 858389
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(nc2c(n1C)cccc2)CCn1c(c2nc(ncc2)C(C)C)ncc1
• Canonical SMILES: CC(c1nccc(n1)c1nccn1CCc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H22N6/c1-14(2)19-21-10-8-16(24-19)20-22-11-13-26(20)12-9-18-23-15-6-4-5-7-17(15)25(18)3/h4-8,10-11,13-14H,9,12H2,1-3H3
• InChIKey: QNNDTEXFBMSQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(2-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}ethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{2-[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]ethyl}-1-methyl-1,3-benzodiazole
• 别名: 2-{2-[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]ethyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.374306
• LogD (pH = 7.4): 3.889654
• Log P: 3.903549
• 摩尔折射率: 111.5754 cm^3
• 极化性: 40.30125 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 3.32
• LOG S: -4.56
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5