6-fluoro-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 527377
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c12C(C(=O)NCCc3nc4c(c(n3)C)CCC4)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1nc(C)c2c(n1)CCC2)F
• InChI: InChI=1S/C20H21FN4O2/c1-11-13-3-2-4-16(13)24-18(23-11)7-8-22-20(27)15-10-19(26)25-17-6-5-12(21)9-14(15)17/h5-6,9,15H,2-4,7-8,10H2,1H3,(H,22,27)(H,25,26)
• InChIKey: DENCTCSOXAAPGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.821628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.950735
• LogD (pH = 7.4): 1.9510697
• Log P: 1.9510742
• 摩尔折射率: 99.897 cm^3
• 极化性: 36.969257 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4