3-(2,6-dimethoxypyridin-3-yl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

• ChemBase编号: 446936
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(c(NC(=O)NCCNc2ncccc2C)ccc1OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C16H21N5O3/c1-11-5-4-8-17-14(11)18-9-10-19-16(22)20-12-6-7-13(23-2)21-15(12)24-3/h4-8H,9-10H2,1-3H3,(H,17,18)(H2,19,20,22)
• InChIKey: QEMWYHMBBDKGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxypyridin-3-yl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• IUPAC传统名: 3-(2,6-dimethoxypyridin-3-yl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• 别名: N-(2,6-dimethoxypyridin-3-yl)-N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.393761
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.66883624
• LogD (pH = 7.4): 1.7511817
• Log P: 1.9216923
• 摩尔折射率: 93.3715 cm^3
• 极化性: 33.972633 Å^3
• 极化表面积: 97.4 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: 5
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.53
• 极化表面积: 97.4 Å^2
• 可自由旋转的化学键: 7