methyl 6-methyl-2-(quinolin-8-yl)pyrimidine-4-carboxylate

• ChemBase编号: 842395
• 分子式: C16H13N3O2
• 平均质量: 279.29332
• 单一同位素质量: 279.10077667
• SMILES: c1(c2c3ncccc3ccc2)nc(C(=O)OC)cc(n1)C
• Canonical SMILES: COC(=O)c1cc(C)nc(n1)c1cccc2c1nccc2
• InChI: InChI=1S/C16H13N3O2/c1-10-9-13(16(20)21-2)19-15(18-10)12-7-3-5-11-6-4-8-17-14(11)12/h3-9H,1-2H3
• InChIKey: LGABCDFBBODQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-methyl-2-(quinolin-8-yl)pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-methyl-2-(quinolin-8-yl)pyrimidine-4-carboxylate
• 别名: methyl 6-methyl-2-(8-quinolinyl)-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.792933
• LogD (pH = 7.4): 2.7955549
• Log P: 2.7955885
• 摩尔折射率: 88.2995 cm^3
• 极化性: 31.646654 Å^3
• 极化表面积: 64.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.78
• 极化表面积: 64.97 Å^2
• 可自由旋转的化学键: 3