(3-{[5,6-dichloro-2-(4-chlorophenyl)pyrimidin-4-yl]amino}propyl)dimethylamine

• ChemBase编号: 81193
• 分子式: C15H17Cl3N4
• 平均质量: 359.68128
• 单一同位素质量: 358.0518796
• SMILES: n1c(nc(c(c1NCCCN(C)C)Cl)Cl)c1ccc(cc1)Cl
• Canonical SMILES: CN(CCCNc1nc(nc(c1Cl)Cl)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C15H17Cl3N4/c1-22(2)9-3-8-19-15-12(17)13(18)20-14(21-15)10-4-6-11(16)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: KAOHTKKIBFPNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[5,6-dichloro-2-(4-chlorophenyl)pyrimidin-4-yl]amino}propyl)dimethylamine
• IUPAC传统名: (3-{[5,6-dichloro-2-(4-chlorophenyl)pyrimidin-4-yl]amino}propyl)dimethylamine
• 别名: N~1~-[5,6-Dichloro-2-(4-chlorophenyl)pyrimidin-4-yl]-N~3~,N~3~-dimethylpropane-1,3-diamine

登记号

• MDL号: MFCD01566188
• PubChem SID: 162068312
• PubChem CID: 2777041

理论计算性质

• Acid pKa: 17.656757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1903744
• LogD (pH = 7.4): 2.6484337
• Log P: 4.6409373
• 摩尔折射率: 107.0009 cm^3
• 极化性: 36.435287 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true