N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 787132
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c12C(C(=O)NCc3nc4c(cn3)CCC4)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1ncc2c(n1)CCC2)F
• InChI: InChI=1S/C18H17FN4O2/c19-11-4-5-15-12(6-11)13(7-17(24)23-15)18(25)21-9-16-20-8-10-2-1-3-14(10)22-16/h4-6,8,13H,1-3,7,9H2,(H,21,25)(H,23,24)
• InChIKey: OIFTYAWLBGGPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.0564785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5595435
• LogD (pH = 7.4): 1.559557
• Log P: 1.559566
• 摩尔折射率: 90.6061 cm^3
• 极化性: 33.38226 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.61
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3