[2-(1H-1,3-benzodiazol-2-yl)ethyl]({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine

• ChemBase编号: 846966
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(nc2c(cc1CNCCc1nc3c([nH]1)cccc3)cc1c(c2)OCO1)N1CCCC1
• Canonical SMILES: C(Cc1nc2c([nH]1)cccc2)NCc1cc2cc3OCOc3cc2nc1N1CCCC1
• InChI: InChI=1S/C24H25N5O2/c1-2-6-19-18(5-1)26-23(27-19)7-8-25-14-17-11-16-12-21-22(31-15-30-21)13-20(16)28-24(17)29-9-3-4-10-29/h1-2,5-6,11-13,25H,3-4,7-10,14-15H2,(H,26,27)
• InChIKey: NZQYYWZFXVGSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-1,3-benzodiazol-2-yl)ethyl]({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC传统名: [2-(1H-1,3-benzodiazol-2-yl)ethyl]({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• 别名: 2-(1H-benzimidazol-2-yl)-N-{[6-(1-pyrrolidinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 12.438639
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.330622
• LogD (pH = 7.4): 2.1511989
• Log P: 3.741692
• 摩尔折射率: 118.8268 cm^3
• 极化性: 48.084827 Å^3
• 极化表面积: 75.3 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: 5
• 质子供体: 2
• Log P: 4.57
• LOG S: -4.88
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 6