[(2-{[(4-chlorophenyl)methyl]sulfanyl}pyrimidin-4-yl)methylidene]amino 2,6-dichloropyridine-4-carboxylate

• ChemBase编号: 86588
• 分子式: C18H11Cl3N4O2S
• 平均质量: 453.72954
• 单一同位素质量: 451.96682965
• SMILES: n1c(cc(cc1Cl)C(=O)O/N=C/c1ccnc(n1)SCc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)CSc1nccc(n1)/C=N/OC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C18H11Cl3N4O2S/c19-13-3-1-11(2-4-13)10-28-18-22-6-5-14(24-18)9-23-27-17(26)12-7-15(20)25-16(21)8-12/h1-9H,10H2
• InChIKey: RAIXIVCKJURNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-{[(4-chlorophenyl)methyl]sulfanyl}pyrimidin-4-yl)methylidene]amino 2,6-dichloropyridine-4-carboxylate
• IUPAC传统名: [(2-{[(4-chlorophenyl)methyl]sulfanyl}pyrimidin-4-yl)methylidene]amino 2,6-dichloropyridine-4-carboxylate
• 别名: 2-[(4-Chlorobenzyl)thio]-4-({[(2,6-dichloroisonicotinoyl)oxy]imino}methyl)pyrimidine

登记号

• MDL号: MFCD00126320
• PubChem SID: 162073704
• PubChem CID: 9583098

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.6058297
• LogD (pH = 7.4): 6.605842
• Log P: 6.6058426
• 摩尔折射率: 114.3116 cm^3
• 极化性: 42.739372 Å^3
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant