6-fluoro-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 559475
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCNc1nc(C)cc(=O)[nH]1)F
• InChI: InChI=1S/C17H18FN5O3/c1-9-6-14(24)23-17(21-9)20-5-4-19-16(26)12-8-15(25)22-13-3-2-10(18)7-11(12)13/h2-3,6-7,12H,4-5,8H2,1H3,(H,19,26)(H,22,25)(H2,20,21,23,24)
• InChIKey: FFIIIZRCQRRNIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101919
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.19490822
• LogD (pH = 7.4): -0.18630627
• Log P: -0.1785069
• 摩尔折射率: 94.1343 cm^3
• 极化性: 34.15873 Å^3
• 极化表面积: 111.69 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: 4
• 质子供体: 4
• Log P: -0.38
• LOG S: -2.81
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 5