4-{[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 647724
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNc1cc(C(=O)NC(C)C)ncc1
• Canonical SMILES: CC(NC(=O)c1nccc(c1)NCc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C19H19FN4O2/c1-11(2)23-19(26)17-9-15(5-6-21-17)22-10-13-7-12-3-4-14(20)8-16(12)24-18(13)25/h3-9,11H,10H2,1-2H3,(H,21,22)(H,23,26)(H,24,25)
• InChIKey: CBWMTGFUKLSBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]amino}-N-isopropylpyridine-2-carboxamide
• 别名: 4-{[(7-fluoro-2-oxo-1,2-dihydro-3-quinolinyl)methyl]amino}-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.085494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7598863
• LogD (pH = 7.4): 1.8340601
• Log P: 1.8351018
• 摩尔折射率: 100.2315 cm^3
• 极化性: 35.878723 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 2.91
• LOG S: -4.27
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5