6-(2-methylquinolin-5-yl)-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 754635
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nc(cc(n1)c1c2c(nc(cc2)C)ccc1)N)N1CCOCC1
• Canonical SMILES: Nc1nc(nc(c1)c1cccc2c1ccc(n2)C)N1CCOCC1
• InChI: InChI=1S/C18H19N5O/c1-12-5-6-14-13(3-2-4-15(14)20-12)16-11-17(19)22-18(21-16)23-7-9-24-10-8-23/h2-6,11H,7-10H2,1H3,(H2,19,21,22)
• InChIKey: MVGAIRVDARDKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylquinolin-5-yl)-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-(2-methylquinolin-5-yl)-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-(2-methylquinolin-5-yl)-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.659288
• LogD (pH = 7.4): 2.6558363
• Log P: 2.705697
• 摩尔折射率: 94.4623 cm^3
• 极化性: 37.50593 Å^3
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.74
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 2