2-methyl-5-(2-phenyldiazen-1-yl)pyrimidine-4,6-diamine

• ChemBase编号: 166792
• 分子式: C11H12N6
• 平均质量: 228.25318
• 单一同位素质量: 228.11234441
• SMILES: n1c(nc(c(c1N)/N=N/c1ccccc1)N)C
• Canonical SMILES: Cc1nc(N)c(c(n1)N)/N=N/c1ccccc1
• InChI: InChI=1S/C11H12N6/c1-7-14-10(12)9(11(13)15-7)17-16-8-5-3-2-4-6-8/h2-6H,1H3,(H4,12,13,14,15)
• InChIKey: BEFUMGOCHNLNSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-phenyldiazen-1-yl)pyrimidine-4,6-diamine
• IUPAC传统名: 2-methyl-5-(2-phenyldiazen-1-yl)pyrimidine-4,6-diamine
• 别名: 2-Methyl-5-(2-phenyldiazenyl)-4,6-pyrimidinediamine; 2-Methyl-5-(phenylazo)-4,6-pyrimidinediamine; NSC 29565; 4,6-Diamino-5-benzeneazo-2-methylpyrimidine

登记号

• CAS号: 5473-05-2
• PubChem SID: 162260925
• PubChem CID: 232274

理论计算性质

• Acid pKa: 17.638338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0804365
• LogD (pH = 7.4): 2.4649827
• Log P: 2.6404517
• 摩尔折射率: 71.6935 cm^3
• 极化性: 23.824812 Å^3
• 极化表面积: 102.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellowish-Brown Solid
• 熔点: 311°C dec.