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

• ChemBase编号: 357635
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2c(c(ccn2)OC)OC)CCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C20H24N4O2/c1-13-6-7-14-15(11-13)23-20(22-14)17-5-4-10-24(17)12-16-19(26-3)18(25-2)8-9-21-16/h6-9,11,17H,4-5,10,12H2,1-3H3,(H,22,23)
• InChIKey: QMOCXNLRHCLCCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1245773
• LogD (pH = 7.4): 2.6658165
• Log P: 2.6781723
• 摩尔折射率: 100.0256 cm^3
• 极化性: 40.147778 Å^3
• 极化表面积: 63.27 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: 2.64
• LOG S: -3.02
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5