N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 601587
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2cc(C)nc3c2cccc3C)nc(c1)C
• InChI: InChI=1S/C20H22N4O/c1-12-6-5-7-16-17(11-15(4)24-19(12)16)20(25)21-9-8-18-22-13(2)10-14(3)23-18/h5-7,10-11H,8-9H2,1-4H3,(H,21,25)
• InChIKey: VPBFTDDRGDGYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.265568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.694159
• LogD (pH = 7.4): 2.6991289
• Log P: 2.6991925
• 摩尔折射率: 98.2571 cm^3
• 极化性: 38.33456 Å^3
• 极化表面积: 67.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.06
• 极化表面积: 67.77 Å^2