2,6-dichloro-N-{4-[2-(2,4-dichlorophenoxy)phenyl]-6-(2,6-dichloropyridine-4-amido)-1,3,5-triazin-2-yl}pyridine-4-carboxamide

• ChemBase编号: 83037
• 分子式: C27H13Cl6N7O3
• 平均质量: 696.15522
• 单一同位素质量: 692.92110339
• SMILES: n1c(nc(nc1c1c(cccc1)Oc1ccc(cc1Cl)Cl)NC(=O)c1cc(nc(c1)Cl)Cl)NC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccccc1c1nc(nc(n1)NC(=O)c1cc(Cl)nc(c1)Cl)NC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C27H13Cl6N7O3/c28-14-5-6-18(16(29)11-14)43-17-4-2-1-3-15(17)23-36-26(38-24(41)12-7-19(30)34-20(31)8-12)40-27(37-23)39-25(42)13-9-21(32)35-22(33)10-13/h1-11H,(H2,36,37,38,39,40,41,42)
• InChIKey: PCNDGFBQMVNEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N-{4-[2-(2,4-dichlorophenoxy)phenyl]-6-(2,6-dichloropyridine-4-amido)-1,3,5-triazin-2-yl}pyridine-4-carboxamide
• IUPAC传统名: 2,6-dichloro-N-{4-[2-(2,4-dichlorophenoxy)phenyl]-6-(2,6-dichloropyridine-4-amido)-1,3,5-triazin-2-yl}pyridine-4-carboxamide
• 别名: 2,6-dichloro-N-{4-[(2,6-dichloroisonicotinoyl)amino]-6-[2-(2,4-dichlorophenoxy)phenyl]-1,3,5-triazin-2-yl}isonicotinamide

登记号

• MDL号: MFCD00206795
• PubChem SID: 162070156
• PubChem CID: 2779482

理论计算性质

• Acid pKa: 6.54167
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 9.035342
• LogD (pH = 7.4): 7.903857
• Log P: 9.072395
• 摩尔折射率: 183.8927 cm^3
• 极化性: 63.466087 Å^3
• 极化表面积: 131.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false