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

• ChemBase编号: 637033
• 分子式: C24H21FN4O2
• 平均质量: 416.4475432
• 单一同位素质量: 416.16485415
• SMILES: n1c(c(CN(C(c2ncncc2)C)C)cc2c1cc1c(c2)OCO1)c1ccc(cc1)F
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C24H21FN4O2/c1-15(20-7-8-26-13-27-20)29(2)12-18-9-17-10-22-23(31-14-30-22)11-21(17)28-24(18)16-3-5-19(25)6-4-16/h3-11,13,15H,12,14H2,1-2H3
• InChIKey: NNJVOQQVKZLRGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.340895
• LogD (pH = 7.4): 3.9743607
• Log P: 4.3225074
• 摩尔折射率: 114.5181 cm^3
• 极化性: 46.699173 Å^3
• 极化表面积: 60.37 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: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.18
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5