6-fluoro-4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 844288
• 分子式: C17H15FN4O3
• 平均质量: 342.3244032
• 单一同位素质量: 342.11281858
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C1c3c(NC(=O)C1)ccc(c3)F)CC2
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCc2c(C1)nc[nH]c2=O)F
• InChI: InChI=1S/C17H15FN4O3/c18-9-1-2-13-11(5-9)12(6-15(23)21-13)17(25)22-4-3-10-14(7-22)19-8-20-16(10)24/h1-2,5,8,12H,3-4,6-7H2,(H,21,23)(H,19,20,24)
• InChIKey: NJOZKVHHXLJEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-[(6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43960658
• LogD (pH = 7.4): -0.44369543
• Log P: -0.43955043
• 摩尔折射率: 88.844 cm^3
• 极化性: 32.289433 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.17
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 1