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

• ChemBase编号: 673205
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(n(Cc2nc3c([nH]2)cc(cc3)OC)ccn1)c1cnc(nc1)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)Cn1ccnc1c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H21N7O/c1-28-15-4-5-16-17(10-15)25-18(24-16)13-27-9-6-21-19(27)14-11-22-20(23-12-14)26-7-2-3-8-26/h4-6,9-12H,2-3,7-8,13H2,1H3,(H,24,25)
• InChIKey: MNJQPGHDHZTVFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.979139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3894444
• LogD (pH = 7.4): 2.2746649
• Log P: 2.2985656
• 摩尔折射率: 116.9043 cm^3
• 极化性: 41.58563 Å^3
• 极化表面积: 84.75 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.61
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 5