ethyl 2-{[5-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetate

• ChemBase编号: 846910
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c12c(C(c3cnc(nc3)NCC(=O)OCC)CC(=O)N1)cc(c(c2)O)OC
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)C1CC(=O)Nc2c1cc(OC)c(c2)O
• InChI: InChI=1S/C18H20N4O5/c1-3-27-17(25)9-21-18-19-7-10(8-20-18)11-5-16(24)22-13-6-14(23)15(26-2)4-12(11)13/h4,6-8,11,23H,3,5,9H2,1-2H3,(H,22,24)(H,19,20,21)
• InChIKey: AZPLXNXZHYCIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[5-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetate
• IUPAC传统名: ethyl 2-{[5-(7-hydroxy-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)pyrimidin-2-yl]amino}acetate
• 别名: ethyl {[5-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetate

理论计算性质

JChem

• Acid pKa: 9.614886
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.6849098
• LogD (pH = 7.4): 0.68232286
• Log P: 0.68494445
• 摩尔折射率: 99.68 cm^3
• 极化性: 36.603516 Å^3
• 极化表面积: 122.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.53
• 极化表面积: 122.67 Å^2
• 可自由旋转的化学键: 7