[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(2-ethoxypyridin-3-yl)methyl]amine

• ChemBase编号: 530311
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c2c([nH]c1CNCc1c(nccc1)OCC)c(c(cc2)C)C
• Canonical SMILES: CCOc1ncccc1CNCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C18H22N4O/c1-4-23-18-14(6-5-9-20-18)10-19-11-16-21-15-8-7-12(2)13(3)17(15)22-16/h5-9,19H,4,10-11H2,1-3H3,(H,21,22)
• InChIKey: UTDDXOGBTFBJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(2-ethoxypyridin-3-yl)methyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][(2-ethoxypyridin-3-yl)methyl]amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-[(2-ethoxypyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.079154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9094337
• LogD (pH = 7.4): 3.1191375
• Log P: 3.218257
• 摩尔折射率: 91.6069 cm^3
• 极化性: 36.463383 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.92
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6