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

• ChemBase编号: 395018
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(c2n(C(Cc3nccnc3)C)ccn2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1c1nccn1C(Cc1cnccn1)C
• InChI: InChI=1S/C18H18N6/c1-13(11-14-12-19-7-8-20-14)24-10-9-21-17(24)18-22-15-5-3-4-6-16(15)23(18)2/h3-10,12-13H,11H2,1-2H3
• InChIKey: GMQNRQOVTSIATE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.949709
• LogD (pH = 7.4): 2.013993
• Log P: 2.0148892
• 摩尔折射率: 111.6785 cm^3
• 极化性: 35.99301 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.56
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4