6-methyl-2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 722322
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2c(nc[nH]2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1[nH]cnc1C
• InChI: InChI=1S/C17H21N5/c1-11-5-6-13-14(8-11)21-17(20-13)16-4-3-7-22(16)9-15-12(2)18-10-19-15/h5-6,8,10,16H,3-4,7,9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: BLYUYVSSBCSUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-{1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.612125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23807651
• LogD (pH = 7.4): 1.9046019
• Log P: 2.0626168
• 摩尔折射率: 87.2021 cm^3
• 极化性: 34.607464 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -1.78
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3