4-methyl-6-(quinolin-8-yl)pyrimidin-2-amine

• ChemBase编号: 495983
• 分子式: C14H12N4
• 平均质量: 236.27188
• 单一同位素质量: 236.1061964
• SMILES: c1(nc(nc(c1)C)N)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nc(N)nc(c1)c1cccc2c1nccc2
• InChI: InChI=1S/C14H12N4/c1-9-8-12(18-14(15)17-9)11-6-2-4-10-5-3-7-16-13(10)11/h2-8H,1H3,(H2,15,17,18)
• InChIKey: WNPIYAOUGPWJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(quinolin-8-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(quinolin-8-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(8-quinolinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.660059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1843412
• LogD (pH = 7.4): 2.2212057
• Log P: 2.2216961
• 摩尔折射率: 70.6457 cm^3
• 极化性: 29.118187 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: 2.16
• LOG S: -2.77
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 1