1-(2,6-dimethoxypyridin-3-yl)-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 415386
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1c(nc(cc1)OC)OC)C(C)C
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C16H23N5O3/c1-10(2)13(14-17-8-9-21(14)3)20-16(22)18-11-6-7-12(23-4)19-15(11)24-5/h6-10,13H,1-5H3,(H2,18,20,22)
• InChIKey: PRLRNPXGYDARHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxypyridin-3-yl)-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC传统名: 1-(2,6-dimethoxypyridin-3-yl)-3-[2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
• 别名: N-(2,6-dimethoxypyridin-3-yl)-N'-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.35459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6098187
• LogD (pH = 7.4): 2.1011972
• Log P: 2.116092
• 摩尔折射率: 91.1715 cm^3
• 极化性: 34.226902 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6