1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase编号: 411975
• 分子式: C11H15N7O2
• 平均质量: 277.2825
• 单一同位素质量: 277.12872276
• SMILES: c1(nnn[nH]1)NC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Nc1nnn[nH]1)C
• InChI: InChI=1S/C11H15N7O2/c1-6-4-7(2)13-9(20-3)8(6)5-12-11(19)14-10-15-17-18-16-10/h4H,5H2,1-3H3,(H3,12,14,15,16,17,18,19)
• InChIKey: GOXVNZGJWYQVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC传统名: 1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-N'-1H-tetrazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 2.8225758
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.97271115
• LogD (pH = 7.4): -0.98212236
• Log P: -0.8997138
• 摩尔折射率: 75.0934 cm^3
• 极化性: 26.289272 Å^3
• 极化表面积: 117.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.44
• 极化表面积: 117.71 Å^2
• 可自由旋转的化学键: 4