1-(4-chloro-6-propylpyrimidin-2-yl)-3-(3,5-dichlorophenyl)guanidine

• ChemBase编号: 85385
• 分子式: C14H14Cl3N5
• 平均质量: 358.65346
• 单一同位素质量: 357.03147851
• SMILES: n1c(cc(nc1NC(=N)Nc1cc(cc(c1)Cl)Cl)CCC)Cl
• Canonical SMILES: CCCc1nc(NC(=N)Nc2cc(Cl)cc(c2)Cl)nc(c1)Cl
• InChI: InChI=1S/C14H14Cl3N5/c1-2-3-10-7-12(17)21-14(20-10)22-13(18)19-11-5-8(15)4-9(16)6-11/h4-7H,2-3H2,1H3,(H3,18,19,20,21,22)
• InChIKey: ITEHARFUGWHYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-6-propylpyrimidin-2-yl)-3-(3,5-dichlorophenyl)guanidine
• IUPAC传统名: 1-(4-chloro-6-propylpyrimidin-2-yl)-3-(3,5-dichlorophenyl)guanidine
• 别名: N-(4-chloro-6-propylpyrimidin-2-yl)-N'-(3,5-dichlorophenyl)guanidine

登记号

• MDL号: MFCD00276949
• PubChem SID: 162072501
• PubChem CID: 9582842

理论计算性质

• Log P: 5.1953783
• 摩尔折射率: 104.4302 cm^3
• 极化性: 34.18477 Å^3
• 极化表面积: 73.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 5.0301013
• LogD (pH = 7.4): 5.192849