1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 784273
• 分子式: C19H18N4O5
• 平均质量: 382.37002
• 单一同位素质量: 382.1277197
• SMILES: c1(c(=O)c(cn(c1)CCNc1[nH]c(=O)cc(n1)C)Oc1ccccc1)C(=O)O
• Canonical SMILES: Cc1nc(NCCn2cc(Oc3ccccc3)c(=O)c(c2)C(=O)O)[nH]c(=O)c1
• InChI: InChI=1S/C19H18N4O5/c1-12-9-16(24)22-19(21-12)20-7-8-23-10-14(18(26)27)17(25)15(11-23)28-13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,26,27)(H2,20,21,22,24)
• InChIKey: AZMXZXNWEJBZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4109504
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.636491
• LogD (pH = 7.4): -2.04147
• Log P: 0.3312466
• 摩尔折射率: 101.9859 cm^3
• 极化性: 37.63715 Å^3
• 极化表面积: 120.33 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: 6
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.46
• 极化表面积: 126.31 Å^2
• 可自由旋转的化学键: 7