2-[2-(ethoxymethyl)pyrimidin-5-yl]-N,N,3,6-tetramethylquinoline-4-carboxamide

• ChemBase编号: 637568
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cnc(nc1)COCC)C)C(=O)N(C)C
• Canonical SMILES: CCOCc1ncc(cn1)c1nc2ccc(cc2c(c1C)C(=O)N(C)C)C
• InChI: InChI=1S/C21H24N4O2/c1-6-27-12-18-22-10-15(11-23-18)20-14(3)19(21(26)25(4)5)16-9-13(2)7-8-17(16)24-20/h7-11H,6,12H2,1-5H3
• InChIKey: FFWOVWMPAAZNEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethoxymethyl)pyrimidin-5-yl]-N,N,3,6-tetramethylquinoline-4-carboxamide
• IUPAC传统名: 2-[2-(ethoxymethyl)pyrimidin-5-yl]-N,N,3,6-tetramethylquinoline-4-carboxamide
• 别名: 2-[2-(ethoxymethyl)pyrimidin-5-yl]-N,N,3,6-tetramethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.121573
• LogD (pH = 7.4): 3.121679
• Log P: 3.1216805
• 摩尔折射率: 106.1884 cm^3
• 极化性: 42.39889 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.25
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5