3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine

• ChemBase编号: 738379
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNCCc1c[nH]c2c1cccc2)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCCc1c[nH]c3c1cccc3)c(n2)N(C)C
• InChI: InChI=1S/C25H30N4O3/c1-29(2)25-17(14-26-11-10-16-15-27-20-9-7-6-8-18(16)20)12-19-21(28-25)13-22(30-3)24(32-5)23(19)31-4/h6-9,12-13,15,26-27H,10-11,14H2,1-5H3
• InChIKey: JFHWXHPPONKFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• IUPAC传统名: 3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• 别名: 3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethyl-2-quinolinamine

理论计算性质

JChem

• Acid pKa: 17.167559
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.67259103
• LogD (pH = 7.4): 1.9709904
• Log P: 4.030633
• 摩尔折射率: 127.8131 cm^3
• 极化性: 51.12566 Å^3
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.74
• LOG S: -5.31
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 5