N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 414717
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: C(=O)(NC(c1ncccc1C)C1CC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NC(c1ncccc1C)C1CC1)C
• InChI: InChI=1S/C21H20FN3O/c1-12-4-3-9-23-19(12)20(14-5-6-14)25-21(26)17-10-13(2)24-18-11-15(22)7-8-16(17)18/h3-4,7-11,14,20H,5-6H2,1-2H3,(H,25,26)
• InChIKey: ZNMRETWZYWOOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-[cyclopropyl(3-methyl-2-pyridinyl)methyl]-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.982037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5259237
• LogD (pH = 7.4): 3.572883
• Log P: 3.5735164
• 摩尔折射率: 97.4243 cm^3
• 极化性: 38.28468 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.32
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4