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

• ChemBase编号: 642277
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(cc(nc1N)c1c2c(nccc2)ccc1C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)c1c(C)ccc2c1cccn2)N1CCOCC1
• InChI: InChI=1S/C18H19N5O/c1-12-4-5-14-13(3-2-6-20-14)17(12)15-11-16(22-18(19)21-15)23-7-9-24-10-8-23/h2-6,11H,7-10H2,1H3,(H2,19,21,22)
• InChIKey: QWQGJKHGGOBHHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.70691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1624837
• LogD (pH = 7.4): 3.0478501
• Log P: 3.0877483
• 摩尔折射率: 94.912 cm^3
• 极化性: 37.506184 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: 1.96
• LOG S: -3.22
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 2