1-(2,6-dimethoxypyridin-3-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 335550
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: C1(=O)N(CCNC(=O)Nc2c(nc(cc2)OC)OC)CCN1
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C13H19N5O4/c1-21-10-4-3-9(11(17-10)22-2)16-12(19)14-5-7-18-8-6-15-13(18)20/h3-4H,5-8H2,1-2H3,(H,15,20)(H2,14,16,19)
• InChIKey: HLMQEIZBLFWIMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.386188
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2788792
• LogD (pH = 7.4): -0.2789114
• Log P: -0.27886873
• 摩尔折射率: 79.7856 cm^3
• 极化性: 29.615042 Å^3
• 极化表面积: 104.82 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: 3
• Log P: 0.6
• LOG S: -1.97
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 6