1-[(1Z)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-3-(3,4,5-trimethoxyphenyl)urea

• ChemBase编号: 226215
• 分子式: C27H31N7O4
• 平均质量: 517.57954
• 单一同位素质量: 517.24375251
• SMILES: c1(N/C(=N\C(=O)Nc2cc(c(c(c2)OC)OC)OC)/NCCc2c[nH]c3c2cccc3)nc(cc(n1)C)C
• Canonical SMILES: COc1cc(NC(=O)/N=C(\Nc2nc(C)cc(n2)C)/NCCc2c[nH]c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C27H31N7O4/c1-16-12-17(2)31-26(30-16)33-25(28-11-10-18-15-29-21-9-7-6-8-20(18)21)34-27(35)32-19-13-22(36-3)24(38-5)23(14-19)37-4/h6-9,12-15,29H,10-11H2,1-5H3,(H3,28,30,31,32,33,34,35)
• InChIKey: HIAIMJLPKGRICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1Z)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-3-(3,4,5-trimethoxyphenyl)urea
• IUPAC传统名: 1-[(1Z)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-3-(3,4,5-trimethoxyphenyl)urea

登记号

• PubChem SID: 164282125
• PubChem CID: 2716927

理论计算性质

• Acid pKa: 10.516453
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 3.3251414
• LogD (pH = 7.4): 3.3256252
• Log P: 3.3259506
• 摩尔折射率: 146.6862 cm^3
• 极化性: 55.499718 Å^3
• 极化表面积: 134.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds