N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide

• ChemBase编号: 226101
• 分子式: C27H30N6O4
• 平均质量: 502.5649
• 单一同位素质量: 502.23285347
• SMILES: c1(/N=C(/NC(=O)c2cc(c(c(c2)OC)OC)OC)\NCCc2c[nH]c3c2cccc3)nc(cc(n1)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N/C(=N/c1nc(C)cc(n1)C)/NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N6O4/c1-16-12-17(2)31-27(30-16)33-26(28-11-10-18-15-29-21-9-7-6-8-20(18)21)32-25(34)19-13-22(35-3)24(37-5)23(14-19)36-4/h6-9,12-15,29H,10-11H2,1-5H3,(H2,28,30,31,32,33,34)
• InChIKey: ZSIRMWIMSLKOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
• IUPAC传统名: N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide

登记号

• PubChem SID: 164282011
• PubChem CID: 1853651

理论计算性质

• Acid pKa: 12.203992
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.531134
• LogD (pH = 7.4): 3.5323603
• Log P: 3.532382
• 摩尔折射率: 142.6583 cm^3
• 极化性: 54.145485 Å^3
• 极化表面积: 122.75 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