3-(4-chlorophenyl)-1-(4-hydroxy-6-methylpyrimidin-2-yl)guanidine

• ChemBase编号: 74415
• 分子式: C12H12ClN5O
• 平均质量: 277.70958
• 单一同位素质量: 277.07303771
• SMILES: n1c(nc(cc1O)C)NC(=N)Nc1ccc(cc1)Cl
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H4,14,15,16,17,18,19)
• InChIKey: NBQWRVCOQQZQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-(4-hydroxy-6-methylpyrimidin-2-yl)guanidine
• IUPAC传统名: 3-(4-chlorophenyl)-1-(4-hydroxy-6-methylpyrimidin-2-yl)guanidine
• 别名: N-(4-Chlorophenyl)-N-(4-hydroxy-6-methylpyrimidin-2-yl)guanide

登记号

• CAS号: 5429-13-0
• MDL号: MFCD00268926
• PubChem SID: 162039334
• PubChem CID: 9561068

理论计算性质

• Acid pKa: 13.013834
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.4222825
• LogD (pH = 7.4): 2.9015043
• Log P: 2.9128995
• 摩尔折射率: 86.8258 cm^3
• 极化性: 27.249569 Å^3
• 极化表面积: 93.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true