N-methyl-2-(2-methylpyrimidin-5-yl)-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 507298
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(C(=O)N(Cc2nocc2)C)cc(nc2c1cccc2)c1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C20H17N5O2/c1-13-21-10-14(11-22-13)19-9-17(16-5-3-4-6-18(16)23-19)20(26)25(2)12-15-7-8-27-24-15/h3-11H,12H2,1-2H3
• InChIKey: AWRBYTAFBSNIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methylpyrimidin-5-yl)-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-(2-methylpyrimidin-5-yl)-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.349884
• LogD (pH = 7.4): 2.3500094
• Log P: 2.350011
• 摩尔折射率: 100.4364 cm^3
• 极化性: 39.972176 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.92
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4