2-methoxy-N-methyl-N-(pyrimidin-4-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 349251
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(C(=O)N(Cc2ncncc2)C)c2c(nc(c1)OC)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C17H16N4O2/c1-21(10-12-7-8-18-11-19-12)17(22)14-9-16(23-2)20-15-6-4-3-5-13(14)15/h3-9,11H,10H2,1-2H3
• InChIKey: RLHQYCWPYRDQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-(pyrimidin-4-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-(pyrimidin-4-ylmethyl)quinoline-4-carboxamide
• 别名: 2-methoxy-N-methyl-N-(4-pyrimidinylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7480832
• LogD (pH = 7.4): 1.7481134
• Log P: 1.7481138
• 摩尔折射率: 86.3825 cm^3
• 极化性: 33.781963 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.66
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3