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

• ChemBase编号: 96323
• 分子式: C14H14ClF2N5
• 平均质量: 325.7442664
• 单一同位素质量: 325.09057959
• SMILES: n1c(cc(nc1NC(=N)Nc1ccc(cc1F)F)CCC)Cl
• Canonical SMILES: CCCc1nc(NC(=N)Nc2ccc(cc2F)F)nc(c1)Cl
• InChI: InChI=1S/C14H14ClF2N5/c1-2-3-9-7-12(15)21-14(19-9)22-13(18)20-11-5-4-8(16)6-10(11)17/h4-7H,2-3H2,1H3,(H3,18,19,20,21,22)
• InChIKey: ZRAQHHZQJMGFOB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00276955
• PubChem SID: 162082972
• PubChem CID: 9582315

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.204226
• LogD (pH = 7.4): 4.2717595
• Log P: 4.2726927
• 摩尔折射率: 95.2534 cm^3
• 极化性: 29.836521 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: true