5-methyl-2-(2-methylquinolin-5-yl)pyrimidin-4-amine

• ChemBase编号: 349171
• 分子式: C15H14N4
• 平均质量: 250.29846
• 单一同位素质量: 250.12184647
• SMILES: n1c(ncc(c1N)C)c1c2c(nc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1ncc(c(n1)N)C
• InChI: InChI=1S/C15H14N4/c1-9-8-17-15(19-14(9)16)12-4-3-5-13-11(12)7-6-10(2)18-13/h3-8H,1-2H3,(H2,16,17,19)
• InChIKey: QMMHLAXBKIGQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(2-methylquinolin-5-yl)pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-(2-methylquinolin-5-yl)pyrimidin-4-amine
• 别名: 5-methyl-2-(2-methyl-5-quinolinyl)-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8239298
• LogD (pH = 7.4): 3.09408
• Log P: 3.0984752
• 摩尔折射率: 86.7013 cm^3
• 极化性: 30.163021 Å^3
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.25
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 1