N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 415536
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c12c(c(C(=O)NCCc3nc(cc(n3)C)C)cc(n1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C19H19FN4O/c1-11-8-12(2)24-18(23-11)6-7-21-19(25)16-9-13(3)22-17-10-14(20)4-5-15(16)17/h4-5,8-10H,6-7H2,1-3H3,(H,21,25)
• InChIKey: ZOWJLSZLCVSQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.042869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3443265
• LogD (pH = 7.4): 2.3463306
• Log P: 2.3463564
• 摩尔折射率: 93.4323 cm^3
• 极化性: 36.205845 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.85
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4