2-{5-[(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 559980
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c1(nc(n(n1)CC(=O)O)Cn1c(=O)nc(cc1C)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(n(n1)CC(=O)O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H17N5O4/c1-9-6-10(2)20(16(24)17-9)7-13-18-15(12-5-4-11(3)25-12)19-21(13)8-14(22)23/h4-6H,7-8H2,1-3H3,(H,22,23)
• InChIKey: RVOSNWFARHWBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)methyl]-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.1230307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34792754
• LogD (pH = 7.4): -2.0610287
• Log P: 1.0445647
• 摩尔折射率: 111.3245 cm^3
• 极化性: 33.327072 Å^3
• 极化表面积: 113.82 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: 7
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.19
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 5