3-[(1E)-{[2-(3,4-dimethoxyphenyl)ethyl]amino}[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-1-phenylurea

• ChemBase编号: 192196
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c1(N/C(=N/C(=O)Nc2ccccc2)/NCCc2cc(c(cc2)OC)OC)nc(cc(n1)C)C
• Canonical SMILES: COc1cc(CCN/C(=N\C(=O)Nc2ccccc2)/Nc2nc(C)cc(n2)C)ccc1OC
• InChI: InChI=1S/C24H28N6O3/c1-16-14-17(2)27-23(26-16)29-22(30-24(31)28-19-8-6-5-7-9-19)25-13-12-18-10-11-20(32-3)21(15-18)33-4/h5-11,14-15H,12-13H2,1-4H3,(H3,25,26,27,28,29,30,31)
• InChIKey: LNSHVYDROJNBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1E)-{[2-(3,4-dimethoxyphenyl)ethyl]amino}[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-1-phenylurea
• IUPAC传统名: 3-[(1E)-{[2-(3,4-dimethoxyphenyl)ethyl]amino}[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-1-phenylurea

登记号

• PubChem SID: 164248106
• PubChem CID: 1594808

理论计算性质

• Acid pKa: 10.631946
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.3840523
• LogD (pH = 7.4): 3.384608
• Log P: 3.38486
• 摩尔折射率: 129.1365 cm^3
• 极化性: 47.78533 Å^3
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds