6,7-dimethoxy-2-(3-methyl-3-phenylpiperidin-1-yl)quinazolin-4-amine

• ChemBase编号: 440389
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nc(c2c(n1)cc(c(c2)OC)OC)N)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-22(15-8-5-4-6-9-15)10-7-11-26(14-22)21-24-17-13-19(28-3)18(27-2)12-16(17)20(23)25-21/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H2,23,24,25)
• InChIKey: WDFOLLKAVKQOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(3-methyl-3-phenylpiperidin-1-yl)quinazolin-4-amine
• IUPAC传统名: 6,7-dimethoxy-2-(3-methyl-3-phenylpiperidin-1-yl)quinazolin-4-amine
• 别名: 6,7-dimethoxy-2-(3-methyl-3-phenylpiperidin-1-yl)quinazolin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8763084
• LogD (pH = 7.4): 4.15679
• Log P: 4.389225
• 摩尔折射率: 112.2221 cm^3
• 极化性: 43.196865 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.52
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 4