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

• ChemBase编号: 683336
• 分子式: C17H14FN5O3
• 平均质量: 355.3231632
• 单一同位素质量: 355.10806755
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N)CC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H14FN5O3/c18-8-1-2-12-10(5-8)11(6-14(24)20-12)16(26)23-4-3-9-13(7-23)21-17(19)22-15(9)25/h1-2,5-6H,3-4,7H2,(H,20,24)(H3,19,21,22,25)
• InChIKey: YEFJNKDIOADYEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080883
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3286349
• LogD (pH = 7.4): -0.32644477
• Log P: -0.3183644
• 摩尔折射率: 92.9859 cm^3
• 极化性: 33.26564 Å^3
• 极化表面积: 116.89 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: 3
• Log P: 0.64
• LOG S: -2.34
• 极化表面积: 124.94 Å^2
• 可自由旋转的化学键: 1